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ENAMINE-ZINC06110308

 MMsINC code: MMs01656335
Type: Neutral
Formula: C19H25N3O2S
SMILES:   s1c2CC(CCc2c2c1N=CN(CC(=O)N1CCCCC1C)C2=O)C
InChI:   InChI=1/C19H25N3O2S/c1-12-6-7-14-15(9-12)25-18-17(14)19(24)21(11-20-18)10-16(23)22-8-4-3-5-13(22)2/h11-13H,3-10H2,1-2H3/t12-,13+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.494 g/mol  logS: -4.69872  SlogP: 3.38944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668258  Sterimol/B1: 2.91026  Sterimol/B2: 3.59659  Sterimol/B3: 4.15395
  Sterimol/B4: 5.78853  Sterimol/L: 18.1555 
 
 Surface and Volume Properties
  Accessible surface: 598.87  Positive charged surface: 431.718  Negative charged surface: 167.151  Volume: 340
  Hydrophobic surface: 483.452  Hydrophilic surface: 115.418
 
 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.