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ENAMINE-ZINC06650536

MMsINC code: MMs01691414

Type: Neutral
Formula: C20H22N6OS
SMILES:   S(CCC(NC(=O)c1cc2nnn(c2cc1)CC)c1[nH]c2c(n1)cccc2)C
InChI:   InChI=1/C20H22N6OS/c1-3-26-18-9-8-13(12-17(18)24-25-26)20(27)23-16(10-11-28-2)19-21-14-6-4-5-7-15(14)22-19/h4-9,12,16H,3,10-11H2,1-2H3,(H,21,22)(H,23,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=65.9029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.503 g/mol  logS: -4.73708  SlogP: 3.9136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050832  Sterimol/B1: 2.17346  Sterimol/B2: 4.13446  Sterimol/B3: 5.06968
  Sterimol/B4: 10.047  Sterimol/L: 18.1246 
 
 Surface and Volume Properties
  Accessible surface: 684.028  Positive charged surface: 385.883  Negative charged surface: 298.145  Volume: 373.25
  Hydrophobic surface: 507.633  Hydrophilic surface: 176.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.