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PUBCHEM-ZINC06101368

 MMsINC code: MMs03543466
Type: Neutral
Formula: C20H24N4O3S2
SMILES:   S(=O)(=O)(N(C)C)c1cc(ccc1)C(=O)NC(CCSC)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C20H24N4O3S2/c1-24(2)29(26,27)15-8-6-7-14(13-15)20(25)23-18(11-12-28-3)19-21-16-9-4-5-10-17(16)22-19/h4-10,13,18H,11-12H2,1-3H3,(H,21,22)(H,23,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.569 g/mol  logS: -4.65764  SlogP: 3.1329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979111  Sterimol/B1: 2.08738  Sterimol/B2: 3.90787  Sterimol/B3: 6.68457
  Sterimol/B4: 9.06661  Sterimol/L: 18.2674 
 
 Surface and Volume Properties
  Accessible surface: 720.685  Positive charged surface: 443.381  Negative charged surface: 277.304  Volume: 395.75
  Hydrophobic surface: 563.774  Hydrophilic surface: 156.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.