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PUBCHEM-ZINC03607206

 MMsINC code: MMs03020446
Type: Neutral
Formula: C21H25ClN2OS
SMILES:   Clc1cc2c(Sc3c(CC2N2CCN(CC2)CCCO)cccc3)cc1
InChI:   InChI=1/C21H25ClN2OS/c22-17-6-7-21-18(15-17)19(14-16-4-1-2-5-20(16)26-21)24-11-9-23(10-12-24)8-3-13-25/h1-2,4-7,15,19,25H,3,8-14H2/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.963 g/mol  logS: -5.06571  SlogP: 4.18387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933544  Sterimol/B1: 2.41127  Sterimol/B2: 3.87137  Sterimol/B3: 4.33622
  Sterimol/B4: 10.0215  Sterimol/L: 17.5762 
 
 Surface and Volume Properties
  Accessible surface: 638.726  Positive charged surface: 398.832  Negative charged surface: 239.894  Volume: 369.875
  Hydrophobic surface: 555.17  Hydrophilic surface: 83.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03020447
PUBCHEM-ZINC03607206