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OTAVA-ZINC00630735

 MMsINC code: MMs02555619
Type: Neutral
Formula: C21H16ClN3O3S2
SMILES:   Clc1cc(S(=O)(=O)NCC(=O)Nc2ccc(cc2)-c2sc3c(n2)cccc3)ccc1
InChI:   InChI=1/C21H16ClN3O3S2/c22-15-4-3-5-17(12-15)30(27,28)23-13-20(26)24-16-10-8-14(9-11-16)21-25-18-6-1-2-7-19(18)29-21/h1-12,23H,13H2,(H,24,26)

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Potential Energy
Epot(MMFF94)=74.9863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.962 g/mol  logS: -7.32435  SlogP: 4.5337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288112  Sterimol/B1: 3.79871  Sterimol/B2: 3.94189  Sterimol/B3: 4.29307
  Sterimol/B4: 6.03838  Sterimol/L: 21.9331 
 
 Surface and Volume Properties
  Accessible surface: 703.6  Positive charged surface: 322.135  Negative charged surface: 381.465  Volume: 387.5
  Hydrophobic surface: 550.814  Hydrophilic surface: 152.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.