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PUBCHEM-ZINC03662341

 MMsINC code: MMs03036302
Type: Neutral
Formula: C17H22ClN3S2
SMILES:   Clc1cc(NC(=S)N(Cc2sccc2)CCN(C)C)ccc1C
InChI:   InChI=1/C17H22ClN3S2/c1-13-6-7-14(11-16(13)18)19-17(22)21(9-8-20(2)3)12-15-5-4-10-23-15/h4-7,10-11H,8-9,12H2,1-3H3,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.969 g/mol  logS: -5.143  SlogP: 4.73692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125513  Sterimol/B1: 3.6932  Sterimol/B2: 4.79901  Sterimol/B3: 6.57674
  Sterimol/B4: 6.98561  Sterimol/L: 14.5757 
 
 Surface and Volume Properties
  Accessible surface: 621.485  Positive charged surface: 365.737  Negative charged surface: 255.748  Volume: 348.25
  Hydrophobic surface: 574.474  Hydrophilic surface: 47.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03036303
PUBCHEM-ZINC03662341