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IBS-ZINC05561432

 MMsINC code: MMs01955987
Type: Neutral
Formula: C20H25N5OS
SMILES:   s1c2CCCCc2c2c1nc(nc2NCC1OCCC1)-n1nc(cc1C)C
InChI:   InChI=1/C20H25N5OS/c1-12-10-13(2)25(24-12)20-22-18(21-11-14-6-5-9-26-14)17-15-7-3-4-8-16(15)27-19(17)23-20/h10,14H,3-9,11H2,1-2H3,(H,21,22,23)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=94.6389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.52 g/mol  logS: -5.82665  SlogP: 3.96348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038361  Sterimol/B1: 2.84426  Sterimol/B2: 3.44506  Sterimol/B3: 5.63631
  Sterimol/B4: 8.7294  Sterimol/L: 15.3017 
 
 Surface and Volume Properties
  Accessible surface: 662.619  Positive charged surface: 478.713  Negative charged surface: 178.715  Volume: 366.625
  Hydrophobic surface: 599.535  Hydrophilic surface: 63.084
 
 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.