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ASINEX-ZINC00934094

 MMsINC code: MMs00226190
Type: Neutral
Formula: C24H29N5O2S
SMILES:   S(=O)(=O)(N(Cc1ccc(cc1)C)CCC=1CCCCC=1)c1cc(C)c(-n2nnnc2)cc1
InChI:   InChI=1/C24H29N5O2S/c1-19-8-10-22(11-9-19)17-28(15-14-21-6-4-3-5-7-21)32(30,31)23-12-13-24(20(2)16-23)29-18-25-26-27-29/h6,8-13,16,18H,3-5,7,14-15,17H2,1-2H3

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Potential Energy
Epot(MMFF94)=90.8448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.595 g/mol  logS: -5.33653  SlogP: 4.62694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665468  Sterimol/B1: 2.3423  Sterimol/B2: 3.8035  Sterimol/B3: 3.8392
  Sterimol/B4: 11.2256  Sterimol/L: 18.0785 
 
 Surface and Volume Properties
  Accessible surface: 726.703  Positive charged surface: 427.497  Negative charged surface: 266.21  Volume: 433.125
  Hydrophobic surface: 627.382  Hydrophilic surface: 99.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.