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CHEMDIV-ZINC01835683

 MMsINC code: MMs00868917
Type: Neutral
Formula: C29H26Cl2N2O3S
SMILES:   Clc1cc2c3cc(Cl)ccc3n(c2cc1)CC(O)CN(S(=O)(=O)c1ccc(cc1)C)Cc1c
cccc1
InChI:   InChI=1/C29H26Cl2N2O3S/c1-20-7-11-25(12-8-20)37(35,36)32(17-21-5-3-2-4-6-21)18-24(34)19-33-28-13-9-22(30)15-26(28)27-16-23(31)10-14-29(27)33/h2-16,24,34H,17-19H2,1H3/t24-/m0/s1

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Potential Energy
Epot(MMFF94)=89.6587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 553.51 g/mol  logS: -8.63123  SlogP: 7.19452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581994  Sterimol/B1: 2.59578  Sterimol/B2: 4.69855  Sterimol/B3: 5.61056
  Sterimol/B4: 7.84378  Sterimol/L: 19.0495 
 
 Surface and Volume Properties
  Accessible surface: 789.87  Positive charged surface: 348.815  Negative charged surface: 429.415  Volume: 498.5
  Hydrophobic surface: 719.445  Hydrophilic surface: 70.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.