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IBS-ZINC00504288

 MMsINC code: MMs01742273
Type: Ionized
Formula: C18H16N3O2S-
SMILES:   S=C(Nc1ccccc1)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-]
InChI:   InChI=1/C18H17N3O2S/c22-17(23)16(21-18(24)20-13-6-2-1-3-7-13)10-12-11-19-15-9-5-4-8-14(12)15/h1-9,11,16,19H,10H2,(H,22,23)(H2,20,21,24)/p-1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.411 g/mol  logS: -5.02039  SlogP: 1.81547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103191  Sterimol/B1: 3.3492  Sterimol/B2: 3.65166  Sterimol/B3: 4.44842
  Sterimol/B4: 7.52987  Sterimol/L: 15.7561 
 
 Surface and Volume Properties
  Accessible surface: 581.847  Positive charged surface: 299.057  Negative charged surface: 279.811  Volume: 318.25
  Hydrophobic surface: 399.605  Hydrophilic surface: 182.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  Acid groups: 2  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: 1
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MMs01742272
IBS-ZINC00504288