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CHEMDIV-ZINC06752195

 MMsINC code: MMs01015353
Type: Tautomer
Formula: C14H20N4OS
SMILES:   S(C(CC)C(=O)NCCCC)c1nc2-c(n1)c[nH]cc2
InChI:   InChI=1/C14H20N4OS/c1-3-5-7-16-13(19)12(4-2)20-14-17-10-6-8-15-9-11(10)18-14/h6,8-9,12,15H,3-5,7H2,1-2H3,(H,16,19)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.407 g/mol  logS: -3.91533  SlogP: 2.6965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715857  Sterimol/B1: 2.82712  Sterimol/B2: 2.85515  Sterimol/B3: 4.06116
  Sterimol/B4: 9.61957  Sterimol/L: 14.909 
 
 Surface and Volume Properties
  Accessible surface: 565.599  Positive charged surface: 366.076  Negative charged surface: 199.523  Volume: 285
  Hydrophobic surface: 410.059  Hydrophilic surface: 155.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01015352
CHEMDIV-ZINC06752195