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CHEMDIV-ZINC04115514

 MMsINC code: MMs00927542
Type: Neutral
Formula: C20H22ClN3O2S
SMILES:   Clc1ccc(cc1)Cn1c2c(scc2)cc1C(=O)NCCN1CCOCC1
InChI:   InChI=1/C20H22ClN3O2S/c21-16-3-1-15(2-4-16)14-24-17-5-12-27-19(17)13-18(24)20(25)22-6-7-23-8-10-26-11-9-23/h1-5,12-13H,6-11,14H2,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.934 g/mol  logS: -4.18195  SlogP: 3.7329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05692  Sterimol/B1: 3.54483  Sterimol/B2: 3.81768  Sterimol/B3: 5.63596
  Sterimol/B4: 6.52726  Sterimol/L: 17.1491 
 
 Surface and Volume Properties
  Accessible surface: 636.787  Positive charged surface: 357.663  Negative charged surface: 279.124  Volume: 368.125
  Hydrophobic surface: 570.801  Hydrophilic surface: 65.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00927543
CHEMDIV-ZINC04115514