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CHEMBRIDGE-ZINC00611754

 MMsINC code: MMs00633502
Type: Neutral
Formula: C14H19N5O3S
SMILES:   S=C(NC1CCCCC1)NNC(=O)Nc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C14H19N5O3S/c20-13(15-11-7-4-8-12(9-11)19(21)22)17-18-14(23)16-10-5-2-1-3-6-10/h4,7-10H,1-3,5-6H2,(H2,15,17,20)(H2,16,18,23)

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Potential Energy
Epot(MMFF94)=68.5651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.404 g/mol  logS: -4.85034  SlogP: 2.4281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348613  Sterimol/B1: 2.4806  Sterimol/B2: 3.15797  Sterimol/B3: 4.25899
  Sterimol/B4: 6.64876  Sterimol/L: 19.2983 
 
 Surface and Volume Properties
  Accessible surface: 582.583  Positive charged surface: 314.32  Negative charged surface: 268.262  Volume: 299.5
  Hydrophobic surface: 348.042  Hydrophilic surface: 234.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.