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CHEMBRIDGE-ZINC02880130

 MMsINC code: MMs00733299
Type: Neutral
Formula: C17H15N3O3S
SMILES:   S(C(C)c1onc(n1)-c1cc([N+](=O)[O-])ccc1)c1ccc(cc1)C
InChI:   InChI=1/C17H15N3O3S/c1-11-6-8-15(9-7-11)24-12(2)17-18-16(19-23-17)13-4-3-5-14(10-13)20(21)22/h3-10,12H,1-2H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=92.4421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.391 g/mol  logS: -7.56439  SlogP: 4.90202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288738  Sterimol/B1: 3.40921  Sterimol/B2: 3.56988  Sterimol/B3: 3.79259
  Sterimol/B4: 4.66156  Sterimol/L: 20.0985 
 
 Surface and Volume Properties
  Accessible surface: 595.31  Positive charged surface: 280.789  Negative charged surface: 314.521  Volume: 307.875
  Hydrophobic surface: 418.143  Hydrophilic surface: 177.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.