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ASINEX-ZINC01339801

 MMsINC code: MMs00239367
Type: Neutral
Formula: C23H23N3O3S3
SMILES:   s1cccc1CN(S(=O)(=O)c1ccc(cc1)C)CC=1NC(=O)c2c3CCCCc3sc2N=1
InChI:   InChI=1/C23H23N3O3S3/c1-15-8-10-17(11-9-15)32(28,29)26(13-16-5-4-12-30-16)14-20-24-22(27)21-18-6-2-3-7-19(18)31-23(21)25-20/h4-5,8-12H,2-3,6-7,13-14H2,1H3,(H,24,25,27)

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Potential Energy
Epot(MMFF94)=56.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.653 g/mol  logS: -7.00166  SlogP: 4.92766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106427  Sterimol/B1: 2.48084  Sterimol/B2: 4.06196  Sterimol/B3: 4.32625
  Sterimol/B4: 9.43206  Sterimol/L: 17.994 
 
 Surface and Volume Properties
  Accessible surface: 670.298  Positive charged surface: 396.078  Negative charged surface: 274.22  Volume: 429.75
  Hydrophobic surface: 551.01  Hydrophilic surface: 119.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.