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NIH-ZINC06578186

 MMsINC code: MMs02542578
Type: Ionized
Formula: C23H29N4O4S+
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C(=O)N1CC[NH+](CC1)C)c1cc2CCC(=O)Nc2c
c1
InChI:   InChI=1/C23H28N4O4S/c1-26-11-13-27(14-12-26)23(29)21(15-17-5-3-2-4-6-17)25-32(30,31)19-8-9-20-18(16-19)7-10-22(28)24-20/h2-6,8-9,16,21,25H,7,10-15H2,1H3,(H,24,28)/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.575 g/mol  logS: -3.40903  SlogP: -0.18226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12296  Sterimol/B1: 2.764  Sterimol/B2: 4.53224  Sterimol/B3: 4.82608
  Sterimol/B4: 7.62895  Sterimol/L: 18.3927 
 
 Surface and Volume Properties
  Accessible surface: 668.971  Positive charged surface: 461.924  Negative charged surface: 207.047  Volume: 428.375
  Hydrophobic surface: 456.65  Hydrophilic surface: 212.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02542577
NIH-ZINC06578186