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NCID-ZINC01731492

 MMsINC code: MMs02354357
Type: Neutral
Formula: C11H14N4O3S
SMILES:   S=C(N\N=C\c1ncc(OC(=O)COCC)cc1)N
InChI:   InChI=1/C11H14N4O3S/c1-2-17-7-10(16)18-9-4-3-8(13-6-9)5-14-15-11(12)19/h3-6H,2,7H2,1H3,(H3,12,15,19)/b14-5+

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Potential Energy
Epot(MMFF94)=69.4656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.324 g/mol  logS: -2.28175  SlogP: 0.1906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362174  Sterimol/B1: 2.06731  Sterimol/B2: 3.44167  Sterimol/B3: 4.54495
  Sterimol/B4: 5.07264  Sterimol/L: 20.0221 
 
 Surface and Volume Properties
  Accessible surface: 559.939  Positive charged surface: 364.113  Negative charged surface: 195.825  Volume: 252.125
  Hydrophobic surface: 282.885  Hydrophilic surface: 277.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.