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COMGENEX-ZINC04527205

 MMsINC code: MMs01145273
Type: Ionized
Formula: C17H19Cl2N2OS+
SMILES:   Clc1cc(Cl)ccc1C1N(CCc2sccc12)C(=O)C[NH2+]CC
InChI:   InChI=1/C17H18Cl2N2OS/c1-2-20-10-16(22)21-7-5-15-13(6-8-23-15)17(21)12-4-3-11(18)9-14(12)19/h3-4,6,8-9,17,20H,2,5,7,10H2,1H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.324 g/mol  logS: -4.7218  SlogP: 3.20777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123702  Sterimol/B1: 4.31243  Sterimol/B2: 4.61812  Sterimol/B3: 6.12961
  Sterimol/B4: 6.47872  Sterimol/L: 15.3977 
 
 Surface and Volume Properties
  Accessible surface: 597.434  Positive charged surface: 318.209  Negative charged surface: 279.225  Volume: 332.625
  Hydrophobic surface: 522.165  Hydrophilic surface: 75.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01145272
COMGENEX-ZINC04527205