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CHEMDIV-ZINC02686735

 MMsINC code: MMs00883963
Type: Neutral
Formula: C22H24N4O3S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)C(=O)N1CCN(CC1)c1ccccc1)CS(=O)(=O)C2
InChI:   InChI=1/C22H24N4O3S2/c27-21(26-12-10-25(11-13-26)18-4-2-1-3-5-18)16-6-8-17(9-7-16)23-22-24-19-14-31(28,29)15-20(19)30-22/h1-9,19-20H,10-15H2,(H,23,24)/t19-,20+/m1/s1

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Potential Energy
Epot(MMFF94)=191.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.591 g/mol  logS: -5.04916  SlogP: 2.3293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334828  Sterimol/B1: 2.38542  Sterimol/B2: 3.32426  Sterimol/B3: 4.72939
  Sterimol/B4: 6.05787  Sterimol/L: 22.3917 
 
 Surface and Volume Properties
  Accessible surface: 708.23  Positive charged surface: 424.751  Negative charged surface: 283.479  Volume: 400.875
  Hydrophobic surface: 520.954  Hydrophilic surface: 187.276
 
 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.