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CHEMDIV-ZINC06797421

 MMsINC code: MMs01025931
Type: Neutral
Formula: C21H24N2O2S2
SMILES:   S(C)c1ccc(cc1)CNC1=NS(=O)(=O)C(=C1C)c1ccc(cc1)C(C)C
InChI:   InChI=1/C21H24N2O2S2/c1-14(2)17-7-9-18(10-8-17)20-15(3)21(23-27(20,24)25)22-13-16-5-11-19(26-4)12-6-16/h5-12,14H,13H2,1-4H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=68.1524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.567 g/mol  logS: -6.87969  SlogP: 5.061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437652  Sterimol/B1: 3.33202  Sterimol/B2: 3.5778  Sterimol/B3: 4.24275
  Sterimol/B4: 6.39011  Sterimol/L: 21.4444 
 
 Surface and Volume Properties
  Accessible surface: 693.873  Positive charged surface: 371.929  Negative charged surface: 321.944  Volume: 380.75
  Hydrophobic surface: 505.471  Hydrophilic surface: 188.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.