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CHEMDIV-ZINC02929225

 MMsINC code: MMs00893332
Type: Neutral
Formula: C21H22ClN3O4S
SMILES:   Clc1cc(NC(=O)C2N(S(=O)(=O)c3cc4CCC(=O)Nc4cc3)CCC2)ccc1C
InChI:   InChI=1/C21H22ClN3O4S/c1-13-4-6-15(12-17(13)22)23-21(27)19-3-2-10-25(19)30(28,29)16-7-8-18-14(11-16)5-9-20(26)24-18/h4,6-8,11-12,19H,2-3,5,9-10H2,1H3,(H,23,27)(H,24,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.943 g/mol  logS: -5.00989  SlogP: 3.32489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632327  Sterimol/B1: 2.6805  Sterimol/B2: 3.78801  Sterimol/B3: 4.16853
  Sterimol/B4: 8.87826  Sterimol/L: 18.4516 
 
 Surface and Volume Properties
  Accessible surface: 677.344  Positive charged surface: 384.04  Negative charged surface: 293.304  Volume: 387.875
  Hydrophobic surface: 534.344  Hydrophilic surface: 143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.