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ENAMINE-ZINC06848882

 MMsINC code: MMs01705130
Type: Neutral
Formula: C15H17N5OS2
SMILES:   s1c2c(nc1C(N(C(=O)CSc1nncn1C)C)C)cccc2
InChI:   InChI=1/C15H17N5OS2/c1-10(14-17-11-6-4-5-7-12(11)23-14)20(3)13(21)8-22-15-18-16-9-19(15)2/h4-7,9-10H,8H2,1-3H3/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.467 g/mol  logS: -4.17915  SlogP: 3.1912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876014  Sterimol/B1: 2.11657  Sterimol/B2: 3.44568  Sterimol/B3: 4.45534
  Sterimol/B4: 7.20939  Sterimol/L: 17.6055 
 
 Surface and Volume Properties
  Accessible surface: 586.535  Positive charged surface: 367.696  Negative charged surface: 218.84  Volume: 313.375
  Hydrophobic surface: 439.041  Hydrophilic surface: 147.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.