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IBS-ZINC02225222

 MMsINC code: MMs01808322
Type: Neutral
Formula: C20H25N3OS
SMILES:   s1cc(nc1NC1CC(CCC1)C)-c1c2cc(OCC)ccc2[nH]c1
InChI:   InChI=1/C20H25N3OS/c1-3-24-15-7-8-18-16(10-15)17(11-21-18)19-12-25-20(23-19)22-14-6-4-5-13(2)9-14/h7-8,10-14,21H,3-6,9H2,1-2H3,(H,22,23)/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.506 g/mol  logS: -5.70174  SlogP: 5.6807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498423  Sterimol/B1: 2.15097  Sterimol/B2: 3.72243  Sterimol/B3: 4.14326
  Sterimol/B4: 10.7989  Sterimol/L: 15.4024 
 
 Surface and Volume Properties
  Accessible surface: 635.373  Positive charged surface: 409.155  Negative charged surface: 214.793  Volume: 352.875
  Hydrophobic surface: 508.562  Hydrophilic surface: 126.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.