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PUBCHEM-ZINC03662314

 MMsINC code: MMs03036269
Type: Neutral
Formula: C21H28ClN3S2
SMILES:   Clc1cc(NC(=S)N(Cc2sccc2)CCCN2CCCCC2)ccc1C
InChI:   InChI=1/C21H28ClN3S2/c1-17-8-9-18(15-20(17)22)23-21(26)25(16-19-7-5-14-27-19)13-6-12-24-10-3-2-4-11-24/h5,7-9,14-15H,2-4,6,10-13,16H2,1H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.061 g/mol  logS: -6.09892  SlogP: 6.05132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792307  Sterimol/B1: 2.26633  Sterimol/B2: 3.32081  Sterimol/B3: 4.94329
  Sterimol/B4: 10.9846  Sterimol/L: 18.0959 
 
 Surface and Volume Properties
  Accessible surface: 710.262  Positive charged surface: 426.529  Negative charged surface: 283.733  Volume: 404.75
  Hydrophobic surface: 656.229  Hydrophilic surface: 54.033
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03036270
PUBCHEM-ZINC03662314