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ASINEX-ZINC00617509

 MMsINC code: MMs00141395
Type: Neutral
Formula: C10H8N2O4S
SMILES:   S(C1CCOC1=O)c1oc(nn1)-c1occc1
InChI:   InChI=1/C10H8N2O4S/c13-9-7(3-5-15-9)17-10-12-11-8(16-10)6-2-1-4-14-6/h1-2,4,7H,3,5H2/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.2453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.25 g/mol  logS: -5.30128  SlogP: 1.7372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238467  Sterimol/B1: 2.88115  Sterimol/B2: 2.97844  Sterimol/B3: 3.04256
  Sterimol/B4: 4.07547  Sterimol/L: 15.3278 
 
 Surface and Volume Properties
  Accessible surface: 436.509  Positive charged surface: 222.639  Negative charged surface: 213.87  Volume: 205.25
  Hydrophobic surface: 268.01  Hydrophilic surface: 168.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.