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PUBCHEM-ZINC03641015

 MMsINC code: MMs03031245
Type: Neutral
Formula: C14H19N3O3S3
SMILES:   s1cc(nc1NC(=O)CSC(=S)N1CCCC1)CC(OCC)=O
InChI:   InChI=1/C14H19N3O3S3/c1-2-20-12(19)7-10-8-22-13(15-10)16-11(18)9-23-14(21)17-5-3-4-6-17/h8H,2-7,9H2,1H3,(H,15,16,18)

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Potential Energy
Epot(MMFF94)=58.5756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.522 g/mol  logS: -5.12037  SlogP: 2.30107  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0152151  Sterimol/B1: 2.83073  Sterimol/B2: 2.95439  Sterimol/B3: 3.56984
  Sterimol/B4: 6.81653  Sterimol/L: 21.515 
 
 Surface and Volume Properties
  Accessible surface: 644.352  Positive charged surface: 418.274  Negative charged surface: 226.078  Volume: 326.75
  Hydrophobic surface: 432.342  Hydrophilic surface: 212.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.