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ENAMINE-ZINC03506954

 MMsINC code: MMs01480311
Type: Neutral
Formula: C18H23ClN4OS
SMILES:   Clc1ccc(cc1)-c1nnc(SCC(=O)N2CC(CC(C2)C)C)n1C
InChI:   InChI=1/C18H23ClN4OS/c1-12-8-13(2)10-23(9-12)16(24)11-25-18-21-20-17(22(18)3)14-4-6-15(19)7-5-14/h4-7,12-13H,8-11H2,1-3H3/t12-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=68.9721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.928 g/mol  logS: -6.14475  SlogP: 4.0913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296854  Sterimol/B1: 2.2138  Sterimol/B2: 2.82561  Sterimol/B3: 4.92914
  Sterimol/B4: 5.88332  Sterimol/L: 20.9826 
 
 Surface and Volume Properties
  Accessible surface: 638.988  Positive charged surface: 381.673  Negative charged surface: 257.315  Volume: 354.25
  Hydrophobic surface: 499.927  Hydrophilic surface: 139.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.