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ENAMINE-ZINC03396185

 MMsINC code: MMs01417120
Type: Neutral
Formula: C19H25N3O3S2
SMILES:   s1c2N=C(SCC(=O)N3CC(OC(C3)C)C)N(CC=C)C(=O)c2cc1CC
InChI:   InChI=1/C19H25N3O3S2/c1-5-7-22-18(24)15-8-14(6-2)27-17(15)20-19(22)26-11-16(23)21-9-12(3)25-13(4)10-21/h5,8,12-13H,1,6-7,9-11H2,2-4H3/t12-,13+

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Potential Energy
Epot(MMFF94)=56.0323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.559 g/mol  logS: -5.12218  SlogP: 3.30877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342153  Sterimol/B1: 2.21072  Sterimol/B2: 2.2967  Sterimol/B3: 3.91529
  Sterimol/B4: 10.6772  Sterimol/L: 17.8757 
 
 Surface and Volume Properties
  Accessible surface: 696.658  Positive charged surface: 452.979  Negative charged surface: 243.679  Volume: 379.75
  Hydrophobic surface: 475.074  Hydrophilic surface: 221.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.