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CHEMDIV-ZINC02460348

 MMsINC code: MMs00877186
Type: Neutral
Formula: C21H22ClN3OS
SMILES:   Clc1sc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCC1N(CCC1)CC
InChI:   InChI=1/C21H22ClN3OS/c1-2-25-11-5-6-14(25)13-23-21(26)16-12-18(19-9-10-20(22)27-19)24-17-8-4-3-7-15(16)17/h3-4,7-10,12,14H,2,5-6,11,13H2,1H3,(H,23,26)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=77.4676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.946 g/mol  logS: -5.96031  SlogP: 4.8308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417161  Sterimol/B1: 2.45494  Sterimol/B2: 4.87949  Sterimol/B3: 5.39659
  Sterimol/B4: 9.74221  Sterimol/L: 16.192 
 
 Surface and Volume Properties
  Accessible surface: 681.577  Positive charged surface: 379.945  Negative charged surface: 295.93  Volume: 374.25
  Hydrophobic surface: 605.04  Hydrophilic surface: 76.537
 
 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


MMs00877187
CHEMDIV-ZINC02460348