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CHEMDIV-ZINC05036014

 MMsINC code: MMs00981994
Type: Neutral
Formula: C14H18N4O3S
SMILES:   s1c2c(C=NN(CC(=O)NCCN3CCOCC3)C2=O)cc1
InChI:   InChI=1/C14H18N4O3S/c19-12(15-2-3-17-4-6-21-7-5-17)10-18-14(20)13-11(9-16-18)1-8-22-13/h1,8-9H,2-7,10H2,(H,15,19)

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Potential Energy
Epot(MMFF94)=99.6476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.389 g/mol  logS: -1.95527  SlogP: -0.0138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492094  Sterimol/B1: 3.20297  Sterimol/B2: 3.89736  Sterimol/B3: 4.18978
  Sterimol/B4: 5.03963  Sterimol/L: 18.4995 
 
 Surface and Volume Properties
  Accessible surface: 568.541  Positive charged surface: 390.269  Negative charged surface: 178.273  Volume: 290.75
  Hydrophobic surface: 430.284  Hydrophilic surface: 138.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00981995
CHEMDIV-ZINC05036014