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ENAMINE-ZINC03360235

 MMsINC code: MMs01395448
Type: Tautomer
Formula: C25H26N4O3S2
SMILES:   S(=O)(=O)(N(C)c1ccccc1)c1ccc(cc1)C(=O)NC(CCSC)c1[nH]c2c(n1)c
ccc2
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)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.64 g/mol  logS: -6.4815  SlogP: 4.7077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637807  Sterimol/B1: 3.65655  Sterimol/B2: 4.5066  Sterimol/B3: 5.97086
  Sterimol/B4: 10.831  Sterimol/L: 20.4507 
 
 Surface and Volume Properties
  Accessible surface: 791.88  Positive charged surface: 441.348  Negative charged surface: 350.531  Volume: 454
  Hydrophobic surface: 643.489  Hydrophilic surface: 148.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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: 0
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Parent related molecule:


MMs01395447
ENAMINE-ZINC03360235