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NCID-ZINC05519185

 MMsINC code: MMs02469936
Type: Neutral
Formula: C12H16N3OS3+
SMILES:   [S+](CCCNC(=O)c1nc(sc1)-c1ncsc1)(C)C
InChI:   InChI=1/C12H15N3OS3/c1-19(2)5-3-4-13-11(16)9-7-18-12(15-9)10-6-17-8-14-10/h6-8H,3-5H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=38.9956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.478 g/mol  logS: -3.14092  SlogP: 2.2644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259396  Sterimol/B1: 2.2925  Sterimol/B2: 3.89658  Sterimol/B3: 5.20497
  Sterimol/B4: 5.63647  Sterimol/L: 17.3388 
 
 Surface and Volume Properties
  Accessible surface: 564.256  Positive charged surface: 336.635  Negative charged surface: 227.621  Volume: 283.125
  Hydrophobic surface: 386.733  Hydrophilic surface: 177.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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.