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ENAMINE-ZINC03310164

 MMsINC code: MMs01363380
Type: Neutral
Formula: C16H17Cl2N3S
SMILES:   Clc1cc(NC(=S)Nc2ccc(cc2)C(C)C)cc(Cl)c1N
InChI:   InChI=1/C16H17Cl2N3S/c1-9(2)10-3-5-11(6-4-10)20-16(22)21-12-7-13(17)15(19)14(18)8-12/h3-9H,19H2,1-2H3,(H2,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.305 g/mol  logS: -7.16251  SlogP: 5.5079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384332  Sterimol/B1: 2.17023  Sterimol/B2: 4.39795  Sterimol/B3: 4.69197
  Sterimol/B4: 5.29212  Sterimol/L: 17.4621 
 
 Surface and Volume Properties
  Accessible surface: 581.591  Positive charged surface: 297.206  Negative charged surface: 284.385  Volume: 315.125
  Hydrophobic surface: 414.051  Hydrophilic surface: 167.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  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.