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ENAMINE-ZINC03412260

 MMsINC code: MMs01426558
Type: Neutral
Formula: C11H15N3O2S
SMILES:   S(=O)(=O)(Nc1cc2n[nH]cc2cc1)CCCC
InChI:   InChI=1/C11H15N3O2S/c1-2-3-6-17(15,16)14-10-5-4-9-8-12-13-11(9)7-10/h4-5,7-8,14H,2-3,6H2,1H3,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.326 g/mol  logS: -2.54978  SlogP: 2.1047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110565  Sterimol/B1: 2.41796  Sterimol/B2: 3.77572  Sterimol/B3: 3.90769
  Sterimol/B4: 6.36205  Sterimol/L: 14.1246 
 
 Surface and Volume Properties
  Accessible surface: 471.955  Positive charged surface: 279.182  Negative charged surface: 186.451  Volume: 229
  Hydrophobic surface: 268.624  Hydrophilic surface: 203.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.