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PUBCHEM-ZINC04223591

 MMsINC code: MMs03103008
Type: Ionized
Formula: C18H18Cl2N3OS+
SMILES:   Clc1cc(Cl)ccc1C(=O)Nc1sc2c(CC[NH+](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)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.334 g/mol  logS: -5.97766  SlogP: 3.79465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364747  Sterimol/B1: 2.28975  Sterimol/B2: 2.52711  Sterimol/B3: 4.47759
  Sterimol/B4: 7.43251  Sterimol/L: 19.3617 
 
 Surface and Volume Properties
  Accessible surface: 623.697  Positive charged surface: 313.975  Negative charged surface: 309.722  Volume: 351.5
  Hydrophobic surface: 476.723  Hydrophilic surface: 146.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03103007
PUBCHEM-ZINC04223591