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ENAMINE-ZINC03329322

 MMsINC code: MMs01375584
Type: Neutral
Formula: C21H24N4OS
SMILES:   s1c2CCCCc2c2c1nc(nc2N1CC(CCC1)CO)-c1cccnc1
InChI:   InChI=1/C21H24N4OS/c26-13-14-5-4-10-25(12-14)20-18-16-7-1-2-8-17(16)27-21(18)24-19(23-20)15-6-3-9-22-11-15/h3,6,9,11,14,26H,1-2,4-5,7-8,10,12-13H2/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=98.9482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.516 g/mol  logS: -5.73384  SlogP: 3.84074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115893  Sterimol/B1: 3.78047  Sterimol/B2: 4.69054  Sterimol/B3: 5.05013
  Sterimol/B4: 8.40808  Sterimol/L: 15.6598 
 
 Surface and Volume Properties
  Accessible surface: 623.859  Positive charged surface: 456.687  Negative charged surface: 157.728  Volume: 362.625
  Hydrophobic surface: 524.779  Hydrophilic surface: 99.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.