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IBS-ZINC06758334

 MMsINC code: MMs01968775
Type: Neutral
Formula: C14H19N3O5S
SMILES:   s1c2c(CC(OC2)(C)C)c(C(O)=O)c1NC(=O)C(=O)NCCN
InChI:   InChI=1/C14H19N3O5S/c1-14(2)5-7-8(6-22-14)23-12(9(7)13(20)21)17-11(19)10(18)16-4-3-15/h3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)

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Potential Energy
Epot(MMFF94)=88.0362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.388 g/mol  logS: -2.49272  SlogP: 0.57737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270296  Sterimol/B1: 2.5801  Sterimol/B2: 3.89682  Sterimol/B3: 4.42336
  Sterimol/B4: 5.38109  Sterimol/L: 18.8599 
 
 Surface and Volume Properties
  Accessible surface: 580.517  Positive charged surface: 384.701  Negative charged surface: 195.815  Volume: 298.25
  Hydrophobic surface: 276.378  Hydrophilic surface: 304.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.