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ENAMINE-ZINC02616680

 MMsINC code: MMs01252863
Type: Neutral
Formula: C18H20ClN3OS
SMILES:   Clc1ccccc1Cn1nc(c2cc(sc12)C(=O)NCC(C)C)C
InChI:   InChI=1/C18H20ClN3OS/c1-11(2)9-20-17(23)16-8-14-12(3)21-22(18(14)24-16)10-13-6-4-5-7-15(13)19/h4-8,11H,9-10H2,1-3H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=97.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.897 g/mol  logS: -5.82524  SlogP: 4.76012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063494  Sterimol/B1: 2.22482  Sterimol/B2: 3.03741  Sterimol/B3: 4.24707
  Sterimol/B4: 9.40022  Sterimol/L: 16.9133 
 
 Surface and Volume Properties
  Accessible surface: 612.647  Positive charged surface: 358.806  Negative charged surface: 248.164  Volume: 337.125
  Hydrophobic surface: 509.261  Hydrophilic surface: 103.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.