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ENAMINE-ZINC06550980

 MMsINC code: MMs01671437
Type: Neutral
Formula: C20H26ClN3O2S
SMILES:   Clc1ccc(cc1)\C=C\1/N=C(SCC(=O)NC(CC)C)N(CCCC)C/1=O
InChI:   InChI=1/C20H26ClN3O2S/c1-4-6-11-24-19(26)17(12-15-7-9-16(21)10-8-15)23-20(24)27-13-18(25)22-14(3)5-2/h7-10,12,14H,4-6,11,13H2,1-3H3,(H,22,25)/b17-12+/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=52.9982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.966 g/mol  logS: -6.4824  SlogP: 4.3271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596414  Sterimol/B1: 2.53073  Sterimol/B2: 3.26462  Sterimol/B3: 4.7655
  Sterimol/B4: 11.5951  Sterimol/L: 19.9223 
 
 Surface and Volume Properties
  Accessible surface: 723.624  Positive charged surface: 442.943  Negative charged surface: 280.681  Volume: 391.375
  Hydrophobic surface: 566.504  Hydrophilic surface: 157.12
 
 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: no related molecules available.