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KEYORGANICS-ZINC03116626

 MMsINC code: MMs02112592
Type: Neutral
Formula: C16H10Cl2N2O2S
SMILES:   Clc1cc(Cl)ccc1C(Oc1nc(sc1C)-c1cccnc1)=O
InChI:   InChI=1/C16H10Cl2N2O2S/c1-9-14(20-15(23-9)10-3-2-6-19-8-10)22-16(21)12-5-4-11(17)7-13(12)18/h2-8H,1H3

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Potential Energy
Epot(MMFF94)=83.6875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.24 g/mol  logS: -5.88932  SlogP: 5.03952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00322765  Sterimol/B1: 2.19086  Sterimol/B2: 2.27811  Sterimol/B3: 2.51189
  Sterimol/B4: 9.08302  Sterimol/L: 17.4123 
 
 Surface and Volume Properties
  Accessible surface: 566.531  Positive charged surface: 267.305  Negative charged surface: 299.226  Volume: 303.75
  Hydrophobic surface: 509.128  Hydrophilic surface: 57.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.