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CHEMDIV-ZINC02959446

 MMsINC code: MMs00898526
Type: Neutral
Formula: C23H23N3O3S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)C(=O)N1CCC(=CC1)c1ccccc1)CS(=O)(=O)C2
InChI:   InChI=1/C23H23N3O3S2/c27-22(26-12-10-17(11-13-26)16-4-2-1-3-5-16)18-6-8-19(9-7-18)24-23-25-20-14-31(28,29)15-21(20)30-23/h1-10,20-21H,11-15H2,(H,24,25)/t20-,21+/m1/s1

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Potential Energy
Epot(MMFF94)=117.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.587 g/mol  logS: -5.49264  SlogP: 3.2964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421559  Sterimol/B1: 2.2561  Sterimol/B2: 3.48647  Sterimol/B3: 4.62474
  Sterimol/B4: 6.32705  Sterimol/L: 22.5356 
 
 Surface and Volume Properties
  Accessible surface: 713.233  Positive charged surface: 417.683  Negative charged surface: 295.55  Volume: 403.875
  Hydrophobic surface: 521.437  Hydrophilic surface: 191.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.