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PUBCHEM-ZINC00479969

 MMsINC code: MMs02689292
Type: Neutral
Formula: C10H13N3O2S3
SMILES:   s1ccnc1NC(=O)CSC(=S)N1CCOCC1
InChI:   InChI=1/C10H13N3O2S3/c14-8(12-9-11-1-6-17-9)7-18-10(16)13-2-4-15-5-3-13/h1,6H,2-5,7H2,(H,11,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.431 g/mol  logS: -3.93614  SlogP: 1.4319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224307  Sterimol/B1: 3.00232  Sterimol/B2: 3.09317  Sterimol/B3: 3.09499
  Sterimol/B4: 6.03977  Sterimol/L: 17.2054 
 
 Surface and Volume Properties
  Accessible surface: 507.953  Positive charged surface: 320.09  Negative charged surface: 187.863  Volume: 254.625
  Hydrophobic surface: 345.587  Hydrophilic surface: 162.366
 
 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.