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CHEMDIV-ZINC03627400

 MMsINC code: MMs00912042
Type: Neutral
Formula: C26H25ClN4O4S2
SMILES:   Clc1ccc(OCc2sc(nn2)NC(=O)CC(CN(S(=O)(=O)c2ccccc2)C)c2ccccc2)
cc1
InChI:   InChI=1/C26H25ClN4O4S2/c1-31(37(33,34)23-10-6-3-7-11-23)17-20(19-8-4-2-5-9-19)16-24(32)28-26-30-29-25(36-26)18-35-22-14-12-21(27)13-15-22/h2-15,20H,16-18H2,1H3,(H,28,30,32)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=124.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 557.095 g/mol  logS: -7.20332  SlogP: 5.47  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439267  Sterimol/B1: 2.12089  Sterimol/B2: 3.00633  Sterimol/B3: 6.34587
  Sterimol/B4: 7.77435  Sterimol/L: 26.3406 
 
 Surface and Volume Properties
  Accessible surface: 839.878  Positive charged surface: 446.98  Negative charged surface: 392.898  Volume: 491.5
  Hydrophobic surface: 720.631  Hydrophilic surface: 119.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.