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ASINEX-ZINC04703737

 MMsINC code: MMs00362056
Type: Neutral
Formula: C13H13N3O3S
SMILES:   s1cccc1C(=O)NCCNc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H13N3O3S/c17-13(12-2-1-9-20-12)15-8-7-14-10-3-5-11(6-4-10)16(18)19/h1-6,9,14H,7-8H2,(H,15,17)

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Potential Energy
Epot(MMFF94)=64.2319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.331 g/mol  logS: -3.71871  SlogP: 2.4982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00472808  Sterimol/B1: 2.37421  Sterimol/B2: 2.37609  Sterimol/B3: 3.63926
  Sterimol/B4: 4.50097  Sterimol/L: 18.7631 
 
 Surface and Volume Properties
  Accessible surface: 522.994  Positive charged surface: 245.645  Negative charged surface: 277.349  Volume: 259.25
  Hydrophobic surface: 376.993  Hydrophilic surface: 146.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.