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PUBCHEM-ZINC02693652

 MMsINC code: MMs02910800
Type: Neutral
Formula: C20H19ClN4O3S2
SMILES:   Clc1cc(NC(=O)CSc2nc(N)c(S(=O)(=O)c3cc(C)c(cc3)C)cn2)ccc1
InChI:   InChI=1/C20H19ClN4O3S2/c1-12-6-7-16(8-13(12)2)30(27,28)17-10-23-20(25-19(17)22)29-11-18(26)24-15-5-3-4-14(21)9-15/h3-10H,11H2,1-2H3,(H,24,26)(H2,22,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.982 g/mol  logS: -7.58613  SlogP: 3.89264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053932  Sterimol/B1: 2.81567  Sterimol/B2: 3.11604  Sterimol/B3: 5.92953
  Sterimol/B4: 6.78736  Sterimol/L: 22.0818 
 
 Surface and Volume Properties
  Accessible surface: 717.491  Positive charged surface: 366.014  Negative charged surface: 351.477  Volume: 390.75
  Hydrophobic surface: 504.299  Hydrophilic surface: 213.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.