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CHEMBLOCK-ZINC00212974

 MMsINC code: MMs00502618
Type: Neutral
Formula: C13H17N3O2S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NC1CCC(CC1)C
InChI:   InChI=1/C13H17N3O2S2/c1-9-5-7-10(8-6-9)16-20(17,18)12-4-2-3-11-13(12)15-19-14-11/h2-4,9-10,16H,5-8H2,1H3/t9-,10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.1063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.43 g/mol  logS: -3.71897  SlogP: 2.5483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115602  Sterimol/B1: 3.99197  Sterimol/B2: 4.4457  Sterimol/B3: 4.68297
  Sterimol/B4: 4.85541  Sterimol/L: 14.1083 
 
 Surface and Volume Properties
  Accessible surface: 492.325  Positive charged surface: 311.588  Negative charged surface: 180.738  Volume: 269.625
  Hydrophobic surface: 310.057  Hydrophilic surface: 182.268
 
 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.