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NCID-ZINC04771372

 MMsINC code: MMs02402583
Type: Neutral
Formula: C5H12N2OS
SMILES:   SC(C(N)C(=O)N)(C)C
InChI:   InChI=1/C5H12N2OS/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H2,7,8)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=47.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.23 g/mol  logS: -1.20334  SlogP: -0.4926  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.387553  Sterimol/B1: 2.15411  Sterimol/B2: 3.59509  Sterimol/B3: 4.00577
  Sterimol/B4: 4.70702  Sterimol/L: 8.78182 
 
 Surface and Volume Properties
  Accessible surface: 315.348  Positive charged surface: 195.08  Negative charged surface: 120.268  Volume: 139.75
  Hydrophobic surface: 105.557  Hydrophilic surface: 209.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.