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ASINEX-ZINC00308003

 MMsINC code: MMs00115363
Type: Neutral
Formula: C14H10N2O3S
SMILES:   s1c2N=CN(CC(O)=O)C(=O)c2cc1-c1ccccc1
InChI:   InChI=1/C14H10N2O3S/c17-12(18)7-16-8-15-13-10(14(16)19)6-11(20-13)9-4-2-1-3-5-9/h1-6,8H,7H2,(H,17,18)

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Potential Energy
Epot(MMFF94)=39.3856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.311 g/mol  logS: -4.33777  SlogP: 2.6153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245265  Sterimol/B1: 2.91344  Sterimol/B2: 3.2973  Sterimol/B3: 3.49161
  Sterimol/B4: 4.89587  Sterimol/L: 16.1594 
 
 Surface and Volume Properties
  Accessible surface: 486.066  Positive charged surface: 242.732  Negative charged surface: 243.334  Volume: 248.25
  Hydrophobic surface: 315.25  Hydrophilic surface: 170.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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


MMs00115364
ASINEX-ZINC00308003