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AURORAFEINCHEMIE-ZINC02182081

 MMsINC code: MMs00452012
Type: Neutral
Formula: C8H12N2O2S
SMILES:   S=C1NC(=O)C(CCCO)=C(N1)C
InChI:   InChI=1/C8H12N2O2S/c1-5-6(3-2-4-11)7(12)10-8(13)9-5/h11H,2-4H2,1H3,(H2,9,10,12,13)

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Potential Energy
Epot(MMFF94)=-4.04841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.262 g/mol  logS: -1.84491  SlogP: 0.0372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836661  Sterimol/B1: 2.13071  Sterimol/B2: 2.89709  Sterimol/B3: 3.26086
  Sterimol/B4: 6.4841  Sterimol/L: 13.4776 
 
 Surface and Volume Properties
  Accessible surface: 390.246  Positive charged surface: 226.21  Negative charged surface: 164.036  Volume: 180.25
  Hydrophobic surface: 168.796  Hydrophilic surface: 221.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.