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PUBCHEM-ZINC04670892

 MMsINC code: MMs03151123
Type: Neutral
Formula: C18H20ClN5OS
SMILES:   Clc1ccc(cc1)COc1ccccc1CNCCSc1nnnn1C
InChI:   InChI=1/C18H20ClN5OS/c1-24-18(21-22-23-24)26-11-10-20-12-15-4-2-3-5-17(15)25-13-14-6-8-16(19)9-7-14/h2-9,20H,10-13H2,1H3

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Potential Energy
Epot(MMFF94)=72.2555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.911 g/mol  logS: -4.94002  SlogP: 4.2164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883891  Sterimol/B1: 2.86277  Sterimol/B2: 5.06275  Sterimol/B3: 6.94736
  Sterimol/B4: 8.08591  Sterimol/L: 16.5548 
 
 Surface and Volume Properties
  Accessible surface: 685.681  Positive charged surface: 379.541  Negative charged surface: 271.241  Volume: 358.25
  Hydrophobic surface: 575.305  Hydrophilic surface: 110.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03151124
PUBCHEM-ZINC04670892