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IBS-ZINC06658659

 MMsINC code: MMs01959436
Type: Neutral
Formula: C16H10ClN3O2S2
SMILES:   Clc1ccc(Sc2ccc(cc2[N+](=O)[O-])\C=C(\C(=S)N)/C#N)cc1
InChI:   InChI=1/C16H10ClN3O2S2/c17-12-2-4-13(5-3-12)24-15-6-1-10(8-14(15)20(21)22)7-11(9-18)16(19)23/h1-8H,(H2,19,23)/b11-7+

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Potential Energy
Epot(MMFF94)=107.353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.86 g/mol  logS: -7.95295  SlogP: 4.59248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738532  Sterimol/B1: 2.69831  Sterimol/B2: 4.85223  Sterimol/B3: 5.56192
  Sterimol/B4: 6.56388  Sterimol/L: 15.9306 
 
 Surface and Volume Properties
  Accessible surface: 583.734  Positive charged surface: 207.979  Negative charged surface: 375.755  Volume: 309.875
  Hydrophobic surface: 308.016  Hydrophilic surface: 275.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.