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ENAMINE-ZINC03360235

 MMsINC code: MMs01395447
Type: Neutral
Formula: C25H27N4O3S2+
SMILES:   S(=O)(=O)(N(C)c1ccccc1)c1ccc(cc1)C(=O)NC(CCSC)c1[nH+]c2c([nH
]1)cccc2
InChI:   InChI=1/C25H26N4O3S2/c1-29(19-8-4-3-5-9-19)34(31,32)20-14-12-18(13-15-20)25(30)28-23(16-17-33-2)24-26-21-10-6-7-11-22(21)27-24/h3-15,23H,16-17H2,1-2H3,(H,26,27)(H,28,30)/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.648 g/mol  logS: -6.45711  SlogP: 4.1268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847754  Sterimol/B1: 2.028  Sterimol/B2: 6.41654  Sterimol/B3: 6.86431
  Sterimol/B4: 8.84183  Sterimol/L: 16.7664 
 
 Surface and Volume Properties
  Accessible surface: 801.516  Positive charged surface: 480.057  Negative charged surface: 321.459  Volume: 461.125
  Hydrophobic surface: 628.584  Hydrophilic surface: 172.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01395448
ENAMINE-ZINC03360235