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COMGENEX-ZINC06710814

 MMsINC code: MMs01191095
Type: Ionized
Formula: C19H20N3O3S-
SMILES:   s1cccc1C(=O)NC(C)c1nc2cc(ccc2n1C(CC)C)C(=O)[O-]
InChI:   InChI=1/C19H21N3O3S/c1-4-11(2)22-15-8-7-13(19(24)25)10-14(15)21-17(22)12(3)20-18(23)16-6-5-9-26-16/h5-12H,4H2,1-3H3,(H,20,23)(H,24,25)/p-1/t11-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.9223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.453 g/mol  logS: -4.66436  SlogP: 3.1143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102603  Sterimol/B1: 2.08394  Sterimol/B2: 2.5367  Sterimol/B3: 5.88643
  Sterimol/B4: 11.1368  Sterimol/L: 15.8297 
 
 Surface and Volume Properties
  Accessible surface: 627.896  Positive charged surface: 313.234  Negative charged surface: 314.662  Volume: 348.75
  Hydrophobic surface: 430.437  Hydrophilic surface: 197.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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MMs01191094
COMGENEX-ZINC06710814