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ENAMINE-ZINC05417643

 MMsINC code: MMs01610776
Type: Neutral
Formula: C14H17IN4OS
SMILES:   Ic1cc(C)c(NC(=O)CSc2nncn2C(C)C)cc1
InChI:   InChI=1/C14H17IN4OS/c1-9(2)19-8-16-18-14(19)21-7-13(20)17-12-5-4-11(15)6-10(12)3/h4-6,8-9H,7H2,1-3H3,(H,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.287 g/mol  logS: -5.30337  SlogP: 3.59832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319183  Sterimol/B1: 2.32139  Sterimol/B2: 3.45081  Sterimol/B3: 3.59978
  Sterimol/B4: 7.03759  Sterimol/L: 17.9724 
 
 Surface and Volume Properties
  Accessible surface: 589.685  Positive charged surface: 303.533  Negative charged surface: 286.152  Volume: 312.75
  Hydrophobic surface: 442.081  Hydrophilic surface: 147.604
 
 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.