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ENAMINE-ZINC05257612

 MMsINC code: MMs01602777
Type: Neutral
Formula: C15H9N5O3S
SMILES:   s1c2c(nc1N\N=C/1\c3cc([N+](=O)[O-])ccc3NC\1=O)cccc2
InChI:   InChI=1/C15H9N5O3S/c21-14-13(9-7-8(20(22)23)5-6-10(9)16-14)18-19-15-17-11-3-1-2-4-12(11)24-15/h1-7H,(H,17,19)(H,16,18,21)

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Potential Energy
Epot(MMFF94)=97.4883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.335 g/mol  logS: -5.73372  SlogP: 2.9728  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.24063e-07  Sterimol/B1: 2.18483  Sterimol/B2: 2.18517  Sterimol/B3: 4.94264
  Sterimol/B4: 5.6333  Sterimol/L: 17.155 
 
 Surface and Volume Properties
  Accessible surface: 550.136  Positive charged surface: 252.117  Negative charged surface: 298.019  Volume: 279.125
  Hydrophobic surface: 329.091  Hydrophilic surface: 221.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.