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PUBCHEM-ZINC02925088

 MMsINC code: MMs02960568
Type: Neutral
Formula: C18H19N3O3S2
SMILES:   s1c2c(N=C(SCc3ccc([N+](=O)[O-])cc3)N(CCC(C)C)C2=O)cc1
InChI:   InChI=1/C18H19N3O3S2/c1-12(2)7-9-20-17(22)16-15(8-10-25-16)19-18(20)26-11-13-3-5-14(6-4-13)21(23)24/h3-6,8,10,12H,7,9,11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.5 g/mol  logS: -7.05752  SlogP: 5.3455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838011  Sterimol/B1: 2.72128  Sterimol/B2: 3.22246  Sterimol/B3: 4.4145
  Sterimol/B4: 11.0004  Sterimol/L: 15.6912 
 
 Surface and Volume Properties
  Accessible surface: 636.266  Positive charged surface: 320.063  Negative charged surface: 316.203  Volume: 348.125
  Hydrophobic surface: 453.717  Hydrophilic surface: 182.549
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.