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VITASM-ZINC04704585

 MMsINC code: MMs03958994
Type: Neutral
Formula: C10H12ClN3O4S
SMILES:   ClCC(=O)Nc1scc(n1)/C(=N\OC)/C(OCC)=O
InChI:   InChI=1/C10H12ClN3O4S/c1-3-18-9(16)8(14-17-2)6-5-19-10(12-6)13-7(15)4-11/h5H,3-4H2,1-2H3,(H,12,13,15)/b14-8-

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Potential Energy
Epot(MMFF94)=75.3784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.742 g/mol  logS: -3.24438  SlogP: 1.234  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.012967  Sterimol/B1: 2.3753  Sterimol/B2: 2.37591  Sterimol/B3: 2.52607
  Sterimol/B4: 7.08619  Sterimol/L: 16.4563 
 
 Surface and Volume Properties
  Accessible surface: 538.664  Positive charged surface: 338.526  Negative charged surface: 200.138  Volume: 253.375
  Hydrophobic surface: 329.3  Hydrophilic surface: 209.364
 
 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.