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IBS-ZINC02407317

 MMsINC code: MMs01854021
Type: Neutral
Formula: C20H18N4O2S2
SMILES:   s1cccc1S(=O)(=O)Nc1nc2c(nc1NCCc1ccccc1)cccc2
InChI:   InChI=1/C20H18N4O2S2/c25-28(26,18-11-6-14-27-18)24-20-19(21-13-12-15-7-2-1-3-8-15)22-16-9-4-5-10-17(16)23-20/h1-11,14H,12-13H2,(H,21,22)(H,23,24)

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Potential Energy
Epot(MMFF94)=94.4812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.522 g/mol  logS: -4.55928  SlogP: 4.14667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868026  Sterimol/B1: 3.46463  Sterimol/B2: 5.12671  Sterimol/B3: 5.48176
  Sterimol/B4: 6.95261  Sterimol/L: 17.4496 
 
 Surface and Volume Properties
  Accessible surface: 664.164  Positive charged surface: 348.29  Negative charged surface: 315.874  Volume: 363.875
  Hydrophobic surface: 536.954  Hydrophilic surface: 127.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.