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CHEMBLOCK-ZINC01165433

 MMsINC code: MMs00517172
Type: Neutral
Formula: C17H17N3O5S
SMILES:   s1cccc1C(=O)Nc1cc([N+](=O)[O-])ccc1C(=O)NCC1OCCC1
InChI:   InChI=1/C17H17N3O5S/c21-16(18-10-12-3-1-7-25-12)13-6-5-11(20(23)24)9-14(13)19-17(22)15-4-2-8-26-15/h2,4-6,8-9,12H,1,3,7,10H2,(H,18,21)(H,19,22)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=90.5016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.405 g/mol  logS: -4.79292  SlogP: 2.8174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229533  Sterimol/B1: 2.967  Sterimol/B2: 3.19972  Sterimol/B3: 3.37395
  Sterimol/B4: 11.1545  Sterimol/L: 16.6559 
 
 Surface and Volume Properties
  Accessible surface: 619.727  Positive charged surface: 336.221  Negative charged surface: 283.506  Volume: 322.5
  Hydrophobic surface: 463.653  Hydrophilic surface: 156.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.