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PUBCHEM-ZINC03662333

 MMsINC code: MMs03036293
Type: Neutral
Formula: C21H30ClN3OS
SMILES:   Clc1cc(NC(=S)N(Cc2occc2)CCCN(CCCC)C)ccc1C
InChI:   InChI=1/C21H30ClN3OS/c1-4-5-11-24(3)12-7-13-25(16-19-8-6-14-26-19)21(27)23-18-10-9-17(2)20(22)15-18/h6,8-10,14-15H,4-5,7,11-13,16H2,1-3H3,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.01 g/mol  logS: -6.33387  SlogP: 5.82882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488939  Sterimol/B1: 3.42198  Sterimol/B2: 4.66553  Sterimol/B3: 5.39738
  Sterimol/B4: 8.85481  Sterimol/L: 20.4889 
 
 Surface and Volume Properties
  Accessible surface: 728.974  Positive charged surface: 451.922  Negative charged surface: 277.052  Volume: 408.25
  Hydrophobic surface: 646.525  Hydrophilic surface: 82.449
 
 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


MMs03036294
PUBCHEM-ZINC03662333