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ASINEX-ZINC01223507

 MMsINC code: MMs00232339
Type: Neutral
Formula: C23H29N5O2S
SMILES:   S(=O)(=O)(N(Cc1ccc(cc1)C)C1CCCCC1C)c1cc(C)c(-n2nnnc2)cc1
InChI:   InChI=1/C23H29N5O2S/c1-17-8-10-20(11-9-17)15-28(23-7-5-4-6-18(23)2)31(29,30)21-12-13-22(19(3)14-21)27-16-24-25-26-27/h8-14,16,18,23H,4-7,15H2,1-3H3/t18-,23-/m0/s1

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Potential Energy
Epot(MMFF94)=104.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.584 g/mol  logS: -5.04209  SlogP: 4.31514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893361  Sterimol/B1: 2.67321  Sterimol/B2: 3.41252  Sterimol/B3: 4.32485
  Sterimol/B4: 8.77118  Sterimol/L: 18.6253 
 
 Surface and Volume Properties
  Accessible surface: 670.751  Positive charged surface: 389.399  Negative charged surface: 247.887  Volume: 417.875
  Hydrophobic surface: 575.233  Hydrophilic surface: 95.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.