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PUBCHEM-ZINC02504653

 MMsINC code: MMs02890100
Type: Neutral
Formula: C13H18N2O2S2
SMILES:   S(CC(N)C(O)=O)C(=S)NCCCc1ccccc1
InChI:   InChI=1/C13H18N2O2S2/c14-11(12(16)17)9-19-13(18)15-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9,14H2,(H,15,18)(H,16,17)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=52.2017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.431 g/mol  logS: -3.76425  SlogP: 1.63877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351341  Sterimol/B1: 2.74857  Sterimol/B2: 3.27228  Sterimol/B3: 4.11775
  Sterimol/B4: 4.40272  Sterimol/L: 18.7511 
 
 Surface and Volume Properties
  Accessible surface: 563.285  Positive charged surface: 324.905  Negative charged surface: 238.381  Volume: 280.25
  Hydrophobic surface: 310.205  Hydrophilic surface: 253.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.