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PUBCHEM-ZINC04223591

 MMsINC code: MMs03103007
Type: Neutral
Formula: C18H17Cl2N3OS
SMILES:   Clc1cc(Cl)ccc1C(=O)Nc1sc2c(CCN(C2)C(C)C)c1C#N
InChI:   InChI=1/C18H17Cl2N3OS/c1-10(2)23-6-5-12-14(8-21)18(25-16(12)9-23)22-17(24)13-4-3-11(19)7-15(13)20/h3-4,7,10H,5-6,9H2,1-2H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=94.3522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.326 g/mol  logS: -6.00205  SlogP: 5.21175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262391  Sterimol/B1: 2.51008  Sterimol/B2: 3.74705  Sterimol/B3: 4.55574
  Sterimol/B4: 7.43996  Sterimol/L: 19.0193 
 
 Surface and Volume Properties
  Accessible surface: 613.961  Positive charged surface: 301.849  Negative charged surface: 312.112  Volume: 341.5
  Hydrophobic surface: 482.127  Hydrophilic surface: 131.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03103008
PUBCHEM-ZINC04223591