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ENAMINE-ZINC06637235

 MMsINC code: MMs01688189
Type: Neutral
Formula: C14H21N3O4S
SMILES:   S1CC2(NC(=O)N(CC(=O)N3CC(OC(C3)C)C)C2=O)CC1
InChI:   InChI=1/C14H21N3O4S/c1-9-5-16(6-10(2)21-9)11(18)7-17-12(19)14(15-13(17)20)3-4-22-8-14/h9-10H,3-8H2,1-2H3,(H,15,20)/t9-,10-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=55.8163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.405 g/mol  logS: -2.38946  SlogP: 0.0497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109627  Sterimol/B1: 2.43403  Sterimol/B2: 3.71295  Sterimol/B3: 5.37984
  Sterimol/B4: 5.83277  Sterimol/L: 15.5241 
 
 Surface and Volume Properties
  Accessible surface: 540.315  Positive charged surface: 372.275  Negative charged surface: 168.04  Volume: 294.125
  Hydrophobic surface: 329.571  Hydrophilic surface: 210.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.