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PUBCHEM-ZINC05470852

 MMsINC code: MMs03279133
Type: Neutral
Formula: C10H15N3OS3
SMILES:   s1ccnc1NC(=O)CSC(=S)N(CC)CC
InChI:   InChI=1/C10H15N3OS3/c1-3-13(4-2)10(15)17-7-8(14)12-9-11-5-6-16-9/h5-6H,3-4,7H2,1-2H3,(H,11,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.448 g/mol  logS: -4.29908  SlogP: 2.4415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328103  Sterimol/B1: 2.48739  Sterimol/B2: 2.61428  Sterimol/B3: 3.76114
  Sterimol/B4: 6.80953  Sterimol/L: 16.3859 
 
 Surface and Volume Properties
  Accessible surface: 513.028  Positive charged surface: 309.828  Negative charged surface: 203.201  Volume: 258
  Hydrophobic surface: 319.923  Hydrophilic surface: 193.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.