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ASINEX-ZINC01335139

 MMsINC code: MMs00238382
Type: Neutral
Formula: C22H25N3O4S3
SMILES:   s1c2c(nc1C1CCN(S(=O)(=O)c3cc(S(=O)(=O)N4CCCC4)ccc3)CC1)cccc2
InChI:   InChI=1/C22H25N3O4S3/c26-31(27,24-12-3-4-13-24)18-6-5-7-19(16-18)32(28,29)25-14-10-17(11-15-25)22-23-20-8-1-2-9-21(20)30-22/h1-2,5-9,16-17H,3-4,10-15H2

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Potential Energy
Epot(MMFF94)=42.5066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.657 g/mol  logS: -4.53762  SlogP: 3.6491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888769  Sterimol/B1: 3.42258  Sterimol/B2: 3.67208  Sterimol/B3: 5.67489
  Sterimol/B4: 8.23778  Sterimol/L: 19.8368 
 
 Surface and Volume Properties
  Accessible surface: 726.325  Positive charged surface: 428.827  Negative charged surface: 297.497  Volume: 425.625
  Hydrophobic surface: 589.188  Hydrophilic surface: 137.137
 
 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.