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PUBCHEM-ZINC02762062

 MMsINC code: MMs02918864
Type: Neutral
Formula: C14H18N4O2S3
SMILES:   s1cc(nc1NC(=O)CCSCCC(=O)Nc1scc(n1)C)C
InChI:   InChI=1/C14H18N4O2S3/c1-9-7-22-13(15-9)17-11(19)3-5-21-6-4-12(20)18-14-16-10(2)8-23-14/h7-8H,3-6H2,1-2H3,(H,15,17,19)(H,16,18,20)

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Potential Energy
Epot(MMFF94)=39.7892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.522 g/mol  logS: -3.90864  SlogP: 3.30704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00552732  Sterimol/B1: 2.37703  Sterimol/B2: 2.51214  Sterimol/B3: 3.91947
  Sterimol/B4: 4.11858  Sterimol/L: 23.7544 
 
 Surface and Volume Properties
  Accessible surface: 653.937  Positive charged surface: 393.347  Negative charged surface: 260.59  Volume: 322.75
  Hydrophobic surface: 477.767  Hydrophilic surface: 176.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.