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ASINEX-ZINC00871711

 MMsINC code: MMs00202050
Type: Neutral
Formula: C20H21N3O3S2
SMILES:   s1cc(nc1NC(=O)C(NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1)C
InChI:   InChI=1/C20H21N3O3S2/c1-14-8-10-17(11-9-14)28(25,26)23-18(12-16-6-4-3-5-7-16)19(24)22-20-21-15(2)13-27-20/h3-11,13,18,23H,12H2,1-2H3,(H,21,22,24)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=94.7337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.538 g/mol  logS: -5.30734  SlogP: 3.28821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161864  Sterimol/B1: 2.17714  Sterimol/B2: 3.3813  Sterimol/B3: 5.71158
  Sterimol/B4: 10.9333  Sterimol/L: 15.7565 
 
 Surface and Volume Properties
  Accessible surface: 664.52  Positive charged surface: 363.965  Negative charged surface: 300.555  Volume: 372.5
  Hydrophobic surface: 557.73  Hydrophilic surface: 106.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.