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CHEMDIV-ZINC06808500

 MMsINC code: MMs01036030
Type: Ionized
Formula: C18H20ClN2OS2+
SMILES:   Clc1cc2SCc3cc(sc3-c2cc1)C(=O)N1CC[NH+](CC1)CC
InChI:   InChI=1/C18H19ClN2OS2/c1-2-20-5-7-21(8-6-20)18(22)16-9-12-11-23-15-10-13(19)3-4-14(15)17(12)24-16/h3-4,9-10H,2,5-8,11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.956 g/mol  logS: -5.85451  SlogP: 3.3012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620519  Sterimol/B1: 3.06141  Sterimol/B2: 4.04036  Sterimol/B3: 4.55088
  Sterimol/B4: 5.83871  Sterimol/L: 19.0899 
 
 Surface and Volume Properties
  Accessible surface: 613.991  Positive charged surface: 360.826  Negative charged surface: 253.165  Volume: 346.125
  Hydrophobic surface: 481.974  Hydrophilic surface: 132.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs01036029
CHEMDIV-ZINC06808500