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CHEMBRIDGE-ZINC04872230

 MMsINC code: MMs00807948
Type: Ionized
Formula: C19H18N3O2S-
SMILES:   s1c2CCCCc2c2c1ncnc2NC(Cc1ccccc1)C(=O)[O-]
InChI:   InChI=1/C19H19N3O2S/c23-19(24)14(10-12-6-2-1-3-7-12)22-17-16-13-8-4-5-9-15(13)25-18(16)21-11-20-17/h1-3,6-7,11,14H,4-5,8-10H2,(H,23,24)(H,20,21,22)/p-1/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=60.0495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.438 g/mol  logS: -5.83486  SlogP: 2.34311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117759  Sterimol/B1: 2.90465  Sterimol/B2: 3.06195  Sterimol/B3: 4.95732
  Sterimol/B4: 8.08217  Sterimol/L: 14.7822 
 
 Surface and Volume Properties
  Accessible surface: 554.092  Positive charged surface: 337.334  Negative charged surface: 213.626  Volume: 326.25
  Hydrophobic surface: 425.372  Hydrophilic surface: 128.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00807947
CHEMBRIDGE-ZINC04872230