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PUBCHEM-ZINC03607983

 MMsINC code: MMs03020754
Type: Neutral
Formula: C21H26ClN3S
SMILES:   Clc1cc2c(Sc3c(CC2N2CCN(CC2)CCCN)cccc3)cc1
InChI:   InChI=1/C21H26ClN3S/c22-17-6-7-21-18(15-17)19(14-16-4-1-2-5-20(16)26-21)25-12-10-24(11-13-25)9-3-8-23/h1-2,4-7,15,19H,3,8-14,23H2/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.28 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.979 g/mol  logS: -4.95961  SlogP: 4.15027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635692  Sterimol/B1: 2.45123  Sterimol/B2: 3.67604  Sterimol/B3: 4.29116
  Sterimol/B4: 10.478  Sterimol/L: 17.4052 
 
 Surface and Volume Properties
  Accessible surface: 635.521  Positive charged surface: 406.674  Negative charged surface: 228.847  Volume: 375
  Hydrophobic surface: 538.886  Hydrophilic surface: 96.635
 
 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


MMs03020755
PUBCHEM-ZINC03607983