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PUBCHEM-ZINC03662378

 MMsINC code: MMs03036343
Type: Neutral
Formula: C21H28ClN3OS
SMILES:   Clc1ccc(NC(=S)N(Cc2occc2)CCCN2CCCCC2)cc1C
InChI:   InChI=1/C21H28ClN3OS/c1-17-15-18(8-9-20(17)22)23-21(27)25(16-19-7-5-14-26-19)13-6-12-24-10-3-2-4-11-24/h5,7-9,14-15H,2-4,6,10-13,16H2,1H3,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.994 g/mol  logS: -6.04382  SlogP: 5.58282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101299  Sterimol/B1: 2.20884  Sterimol/B2: 3.35034  Sterimol/B3: 6.32503
  Sterimol/B4: 9.98428  Sterimol/L: 17.8649 
 
 Surface and Volume Properties
  Accessible surface: 698.909  Positive charged surface: 427.391  Negative charged surface: 271.517  Volume: 395.125
  Hydrophobic surface: 641.445  Hydrophilic surface: 57.464
 
 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


MMs03036344
PUBCHEM-ZINC03662378