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PUBCHEM-ZINC00040796

 MMsINC code: MMs02628823
Type: Neutral
Formula: C12H18N2OS2
SMILES:   S1CCC(CC1(C)C)c1nc(sc1)NC(=O)C
InChI:   InChI=1/C12H18N2OS2/c1-8(15)13-11-14-10(7-16-11)9-4-5-17-12(2,3)6-9/h7,9H,4-6H2,1-3H3,(H,13,14,15)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=44.8244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.421 g/mol  logS: -3.32689  SlogP: 3.4907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904265  Sterimol/B1: 3.10065  Sterimol/B2: 3.39224  Sterimol/B3: 3.89833
  Sterimol/B4: 5.08112  Sterimol/L: 14.8324 
 
 Surface and Volume Properties
  Accessible surface: 486.65  Positive charged surface: 299.217  Negative charged surface: 187.433  Volume: 254.125
  Hydrophobic surface: 335.828  Hydrophilic surface: 150.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.