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ENAMINE-ZINC01514358

 MMsINC code: MMs01242406
Type: Neutral
Formula: C15H13N2O3S-
SMILES:   s1c2c(CCCC2)c(C(=O)[O-])c1NC(=O)c1cccnc1
InChI:   InChI=1/C15H14N2O3S/c18-13(9-4-3-7-16-8-9)17-14-12(15(19)20)10-5-1-2-6-11(10)21-14/h3-4,7-8H,1-2,5-6H2,(H,17,18)(H,19,20)/p-1

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Potential Energy
Epot(MMFF94)=38.2498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.346 g/mol  logS: -3.3804  SlogP: 1.63764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192228  Sterimol/B1: 2.55055  Sterimol/B2: 3.15977  Sterimol/B3: 3.40454
  Sterimol/B4: 5.74947  Sterimol/L: 15.9653 
 
 Surface and Volume Properties
  Accessible surface: 499.134  Positive charged surface: 318.411  Negative charged surface: 180.723  Volume: 265.75
  Hydrophobic surface: 371.164  Hydrophilic surface: 127.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules


MMs01242407
ENAMINE-ZINC01514358