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ENAMINE-ZINC01465821

 MMsINC code: MMs01241222
Type: Neutral
Formula: C17H13N2O3S-
SMILES:   s1c2CCCCc2c2c1ncnc2Oc1cc(ccc1)C(=O)[O-]
InChI:   InChI=1/C17H14N2O3S/c20-17(21)10-4-3-5-11(8-10)22-15-14-12-6-1-2-7-13(12)23-16(14)19-9-18-15/h3-5,8-9H,1-2,6-7H2,(H,20,21)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.368 g/mol  logS: -5.9653  SlogP: 2.72584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773306  Sterimol/B1: 2.39128  Sterimol/B2: 5.03762  Sterimol/B3: 5.34758
  Sterimol/B4: 5.5289  Sterimol/L: 15.453 
 
 Surface and Volume Properties
  Accessible surface: 534.049  Positive charged surface: 307.851  Negative charged surface: 222.604  Volume: 287.625
  Hydrophobic surface: 377.763  Hydrophilic surface: 156.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01241223
ENAMINE-ZINC01465821