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IFLAB-ZINC05239592

 MMsINC code: MMs02079946
Type: Neutral
Formula: C20H22ClN3OS2
SMILES:   Clc1cc2sc(nc2cc1)N(C(=O)CSc1ccccc1)CCCN(C)C
InChI:   InChI=1/C20H22ClN3OS2/c1-23(2)11-6-12-24(19(25)14-26-16-7-4-3-5-8-16)20-22-17-10-9-15(21)13-18(17)27-20/h3-5,7-10,13H,6,11-12,14H2,1-2H3

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Potential Energy
Epot(MMFF94)=82.0125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.001 g/mol  logS: -6.41752  SlogP: 5.0267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429835  Sterimol/B1: 2.32418  Sterimol/B2: 4.0103  Sterimol/B3: 4.76745
  Sterimol/B4: 9.43169  Sterimol/L: 19.8702 
 
 Surface and Volume Properties
  Accessible surface: 689.361  Positive charged surface: 393.247  Negative charged surface: 296.114  Volume: 387.5
  Hydrophobic surface: 604.191  Hydrophilic surface: 85.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02079947
IFLAB-ZINC05239592