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PUBCHEM-ZINC04872342

 MMsINC code: MMs03180263
Type: Neutral
Formula: C16H18Cl2N4O2S
SMILES:   Clc1cc(ccc1Cl)C(=O)N(CC(=O)Nc1sccn1)CCN(C)C
InChI:   InChI=1/C16H18Cl2N4O2S/c1-21(2)6-7-22(10-14(23)20-16-19-5-8-25-16)15(24)11-3-4-12(17)13(18)9-11/h3-5,8-9H,6-7,10H2,1-2H3,(H,19,20,23)

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Potential Energy
Epot(MMFF94)=99.8797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.318 g/mol  logS: -4.25929  SlogP: 3.0924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702033  Sterimol/B1: 3.33298  Sterimol/B2: 3.36827  Sterimol/B3: 3.96817
  Sterimol/B4: 10.366  Sterimol/L: 14.6742 
 
 Surface and Volume Properties
  Accessible surface: 631.245  Positive charged surface: 359.134  Negative charged surface: 272.11  Volume: 344.75
  Hydrophobic surface: 538.005  Hydrophilic surface: 93.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules


MMs03180264
PUBCHEM-ZINC04872342