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ENAMINE-ZINC03302821

 MMsINC code: MMs01359513
Type: Neutral
Formula: C14H15N3O5S
SMILES:   s1cc(cc1)CC(OCC(=O)C=1C(=O)N(C)C(=O)N(C)C=1N)=O
InChI:   InChI=1/C14H15N3O5S/c1-16-12(15)11(13(20)17(2)14(16)21)9(18)6-22-10(19)5-8-3-4-23-7-8/h3-4,7H,5-6,15H2,1-2H3

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Potential Energy
Epot(MMFF94)=33.0056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.356 g/mol  logS: -2.47942  SlogP: 0.09697  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.032159  Sterimol/B1: 3.15446  Sterimol/B2: 3.2806  Sterimol/B3: 3.94967
  Sterimol/B4: 6.33917  Sterimol/L: 17.3701 
 
 Surface and Volume Properties
  Accessible surface: 558.921  Positive charged surface: 361.261  Negative charged surface: 197.66  Volume: 288
  Hydrophobic surface: 386.175  Hydrophilic surface: 172.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.