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ENAMINE-ZINC04075692

 MMsINC code: MMs01531158
Type: Neutral
Formula: C9H12N4O2S
SMILES:   S=C(NCC)NNc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H12N4O2S/c1-2-10-9(16)12-11-7-3-5-8(6-4-7)13(14)15/h3-6,11H,2H2,1H3,(H2,10,12,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.287 g/mol  logS: -3.27799  SlogP: 1.4057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00838249  Sterimol/B1: 2.37515  Sterimol/B2: 2.376  Sterimol/B3: 2.6591
  Sterimol/B4: 6.32974  Sterimol/L: 15.4435 
 
 Surface and Volume Properties
  Accessible surface: 454.997  Positive charged surface: 215.805  Negative charged surface: 239.192  Volume: 212
  Hydrophobic surface: 243.034  Hydrophilic surface: 211.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.