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PUBCHEM-ZINC00394700

 MMsINC code: MMs02672767
Type: Neutral
Formula: C12H17N3O2S
SMILES:   S(=O)(=O)(NCC)c1cc2nc(n(c2cc1)CC)C
InChI:   InChI=1/C12H17N3O2S/c1-4-13-18(16,17)10-6-7-12-11(8-10)14-9(3)15(12)5-2/h6-8,13H,4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.05633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.353 g/mol  logS: -2.18328  SlogP: 1.92922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768209  Sterimol/B1: 2.40507  Sterimol/B2: 3.41233  Sterimol/B3: 5.3295
  Sterimol/B4: 5.45023  Sterimol/L: 14.4492 
 
 Surface and Volume Properties
  Accessible surface: 492.228  Positive charged surface: 302.436  Negative charged surface: 189.793  Volume: 249
  Hydrophobic surface: 338.212  Hydrophilic surface: 154.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.