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NCID-ZINC01699812

 MMsINC code: MMs02329769
Type: Neutral
Formula: C13H16N4O2S2
SMILES:   S(C(=S)N(CC)CC)Cn1ncc2c1cc([N+](=O)[O-])cc2
InChI:   InChI=1/C13H16N4O2S2/c1-3-15(4-2)13(20)21-9-16-12-7-11(17(18)19)6-5-10(12)8-14-16/h5-8H,3-4,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.429 g/mol  logS: -5.29808  SlogP: 3.5283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902113  Sterimol/B1: 2.52239  Sterimol/B2: 2.91221  Sterimol/B3: 5.95456
  Sterimol/B4: 6.92402  Sterimol/L: 15.3401 
 
 Surface and Volume Properties
  Accessible surface: 548.215  Positive charged surface: 291.741  Negative charged surface: 250.929  Volume: 289
  Hydrophobic surface: 333.047  Hydrophilic surface: 215.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.