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ENAMINE-ZINC03321605

 MMsINC code: MMs01370461
Type: Neutral
Formula: C12H21N3O3S
SMILES:   S(CCC1NC(=O)N(CC(=O)NC(CC)C)C1=O)C
InChI:   InChI=1/C12H21N3O3S/c1-4-8(2)13-10(16)7-15-11(17)9(5-6-19-3)14-12(15)18/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,18)/t8-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=5.72273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.384 g/mol  logS: -2.2569  SlogP: 0.5746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377904  Sterimol/B1: 2.53286  Sterimol/B2: 2.74643  Sterimol/B3: 3.67552
  Sterimol/B4: 5.63306  Sterimol/L: 18.1891 
 
 Surface and Volume Properties
  Accessible surface: 554.574  Positive charged surface: 357.367  Negative charged surface: 197.207  Volume: 274.25
  Hydrophobic surface: 336.106  Hydrophilic surface: 218.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.