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CHEMBRIDGE-ZINC03192838

 MMsINC code: MMs00752793
Type: Neutral
Formula: C14H15N3O5S
SMILES:   s1c(NC=C2C(=O)NC(=O)NC2=O)c(cc1CC)C(OCC)=O
InChI:   InChI=1/C14H15N3O5S/c1-3-7-5-8(13(20)22-4-2)12(23-7)15-6-9-10(18)16-14(21)17-11(9)19/h5-6,15H,3-4H2,1-2H3,(H2,16,17,18,19,21)

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Potential Energy
Epot(MMFF94)=-5.28398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.356 g/mol  logS: -3.58986  SlogP: 1.14897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244452  Sterimol/B1: 2.06861  Sterimol/B2: 2.27723  Sterimol/B3: 3.48602
  Sterimol/B4: 10.3647  Sterimol/L: 14.8142 
 
 Surface and Volume Properties
  Accessible surface: 565.964  Positive charged surface: 349.573  Negative charged surface: 216.391  Volume: 284.75
  Hydrophobic surface: 298.943  Hydrophilic surface: 267.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.