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ENAMINE-ZINC05699762

 MMsINC code: MMs01635271
Type: Neutral
Formula: C17H20N4O2S
SMILES:   s1c2CCCCc2c2c1N=C1N(N=C(NC(CC)CO)C=C1)C2=O
InChI:   InChI=1/C17H20N4O2S/c1-2-10(9-22)18-13-7-8-14-19-16-15(17(23)21(14)20-13)11-5-3-4-6-12(11)24-16/h7-8,10,22H,2-6,9H2,1H3,(H,18,20)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=66.3011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.439 g/mol  logS: -4.49964  SlogP: 2.35644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656679  Sterimol/B1: 2.05921  Sterimol/B2: 3.71096  Sterimol/B3: 6.39121
  Sterimol/B4: 6.46193  Sterimol/L: 16.3615 
 
 Surface and Volume Properties
  Accessible surface: 582.99  Positive charged surface: 396.083  Negative charged surface: 186.907  Volume: 316.75
  Hydrophobic surface: 442.351  Hydrophilic surface: 140.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.