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IFLAB-ZINC04087086

 MMsINC code: MMs02014875
Type: Neutral
Formula: C18H19Cl2N3O2S
SMILES:   Clc1cc(cc(Cl)c1)C(=O)Nc1sc2c(CCN(C2)C(C)C)c1C(=O)N
InChI:   InChI=1/C18H19Cl2N3O2S/c1-9(2)23-4-3-13-14(8-23)26-18(15(13)16(21)24)22-17(25)10-5-11(19)7-12(20)6-10/h5-7,9H,3-4,8H2,1-2H3,(H2,21,24)(H,22,25)

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Potential Energy
Epot(MMFF94)=78.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.341 g/mol  logS: -5.90324  SlogP: 4.43897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323882  Sterimol/B1: 2.53077  Sterimol/B2: 3.68633  Sterimol/B3: 4.44274
  Sterimol/B4: 7.41807  Sterimol/L: 17.813 
 
 Surface and Volume Properties
  Accessible surface: 641.689  Positive charged surface: 318.289  Negative charged surface: 323.4  Volume: 353.25
  Hydrophobic surface: 471.756  Hydrophilic surface: 169.933
 
 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


MMs02014876
IFLAB-ZINC04087086