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IBS-ZINC02407894

 MMsINC code: MMs01854195
Type: Neutral
Formula: C23H23N5OS
SMILES:   s1c2n(nc(c2cc1C(=O)N1CCN(CC1)c1ncccc1)C)-c1ccccc1C
InChI:   InChI=1/C23H23N5OS/c1-16-7-3-4-8-19(16)28-23-18(17(2)25-28)15-20(30-23)22(29)27-13-11-26(12-14-27)21-9-5-6-10-24-21/h3-10,15H,11-14H2,1-2H3

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Potential Energy
Epot(MMFF94)=208.433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.537 g/mol  logS: -5.39435  SlogP: 4.06124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414604  Sterimol/B1: 3.31534  Sterimol/B2: 4.45064  Sterimol/B3: 5.94937
  Sterimol/B4: 6.08017  Sterimol/L: 18.5021 
 
 Surface and Volume Properties
  Accessible surface: 694.01  Positive charged surface: 437.512  Negative charged surface: 250.971  Volume: 397.375
  Hydrophobic surface: 630.701  Hydrophilic surface: 63.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.