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OTAVA-ZINC05413605

 MMsINC code: MMs02596824
Type: Neutral
Formula: C21H25ClN2O3S
SMILES:   Clc1cc(NCC(=O)Nc2sc3CC(CCc3c2C(OCC)=O)C)ccc1C
InChI:   InChI=1/C21H25ClN2O3S/c1-4-27-21(26)19-15-8-5-12(2)9-17(15)28-20(19)24-18(25)11-23-14-7-6-13(3)16(22)10-14/h6-7,10,12,23H,4-5,8-9,11H2,1-3H3,(H,24,25)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=100.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.961 g/mol  logS: -6.35051  SlogP: 5.06196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214494  Sterimol/B1: 2.09815  Sterimol/B2: 2.53479  Sterimol/B3: 4.76761
  Sterimol/B4: 10.1687  Sterimol/L: 20.4245 
 
 Surface and Volume Properties
  Accessible surface: 716.581  Positive charged surface: 442.844  Negative charged surface: 273.736  Volume: 389.875
  Hydrophobic surface: 587.511  Hydrophilic surface: 129.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.