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IFLAB-ZINC04087074

 MMsINC code: MMs02014861
Type: Neutral
Formula: C16H15Cl2N3O2S
SMILES:   Clc1cc(Cl)ccc1C(=O)Nc1sc2c(CCN(C2)C)c1C(=O)N
InChI:   InChI=1/C16H15Cl2N3O2S/c1-21-5-4-10-12(7-21)24-16(13(10)14(19)22)20-15(23)9-3-2-8(17)6-11(9)18/h2-3,6H,4-5,7H2,1H3,(H2,19,22)(H,20,23)

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Potential Energy
Epot(MMFF94)=84.4102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.287 g/mol  logS: -5.24882  SlogP: 3.66037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195121  Sterimol/B1: 2.9802  Sterimol/B2: 3.16059  Sterimol/B3: 3.97806
  Sterimol/B4: 6.83462  Sterimol/L: 18.4872 
 
 Surface and Volume Properties
  Accessible surface: 587.969  Positive charged surface: 318.046  Negative charged surface: 269.923  Volume: 318.75
  Hydrophobic surface: 461.922  Hydrophilic surface: 126.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02014862
IFLAB-ZINC04087074