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ENAMINE-ZINC03305260

 MMsINC code: MMs01360701
Type: Neutral
Formula: C18H21ClN4OS
SMILES:   Clc1ccc(-n2nc(c3cc(sc23)C(=O)NCCCN(C)C)C)cc1
InChI:   InChI=1/C18H21ClN4OS/c1-12-15-11-16(17(24)20-9-4-10-22(2)3)25-18(15)23(21-12)14-7-5-13(19)6-8-14/h5-8,11H,4,9-10H2,1-3H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=82.7702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.912 g/mol  logS: -5.25011  SlogP: 3.73032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220048  Sterimol/B1: 2.09344  Sterimol/B2: 2.98465  Sterimol/B3: 3.27934
  Sterimol/B4: 11.2382  Sterimol/L: 18.3973 
 
 Surface and Volume Properties
  Accessible surface: 659.961  Positive charged surface: 392.928  Negative charged surface: 261.356  Volume: 352.375
  Hydrophobic surface: 600.265  Hydrophilic surface: 59.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01360702
ENAMINE-ZINC03305260