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CHEMDIV-ZINC03913426

 MMsINC code: MMs00921406
Type: Neutral
Formula: C14H19N3O2S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C14H19N3O2S2/c1-9-5-3-6-11(10(9)2)17-21(18,19)13-8-4-7-12-14(13)16-20-15-12/h4,7-11,17H,3,5-6H2,1-2H3/t9-,10-,11+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.457 g/mol  logS: -3.92074  SlogP: 2.7943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183232  Sterimol/B1: 3.6826  Sterimol/B2: 3.9845  Sterimol/B3: 5.24921
  Sterimol/B4: 5.4865  Sterimol/L: 13.2053 
 
 Surface and Volume Properties
  Accessible surface: 506.469  Positive charged surface: 317.605  Negative charged surface: 188.864  Volume: 285.75
  Hydrophobic surface: 297.539  Hydrophilic surface: 208.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.