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CHEMBLOCK-ZINC01431408

 MMsINC code: MMs00523921
Type: Neutral
Formula: C7H10N2O2S
SMILES:   S=C1NC(=O)C(CCO)=C(N1)C
InChI:   InChI=1/C7H10N2O2S/c1-4-5(2-3-10)6(11)9-7(12)8-4/h10H,2-3H2,1H3,(H2,8,9,11,12)

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Potential Energy
Epot(MMFF94)=-2.27208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.235 g/mol  logS: -1.64314  SlogP: -0.3529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105265  Sterimol/B1: 2.16086  Sterimol/B2: 2.822  Sterimol/B3: 3.14253
  Sterimol/B4: 6.48869  Sterimol/L: 12.2296 
 
 Surface and Volume Properties
  Accessible surface: 362.944  Positive charged surface: 200.599  Negative charged surface: 162.345  Volume: 164.75
  Hydrophobic surface: 140.429  Hydrophilic surface: 222.515
 
 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.