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IBS-ZINC02195191

 MMsINC code: MMs01798618
Type: Neutral
Formula: C24H22N4O4S2
SMILES:   s1c2CCCCc2c2c1N=C(SCC(=O)Nc1ccc(cc1)C(=O)N)N(Cc1occc1)C2=O
InChI:   InChI=1/C24H22N4O4S2/c25-21(30)14-7-9-15(10-8-14)26-19(29)13-33-24-27-22-20(17-5-1-2-6-18(17)34-22)23(31)28(24)12-16-4-3-11-32-16/h3-4,7-11H,1-2,5-6,12-13H2,(H2,25,30)(H,26,29)

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Potential Energy
Epot(MMFF94)=72.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.596 g/mol  logS: -7.95514  SlogP: 4.60054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372854  Sterimol/B1: 2.26606  Sterimol/B2: 2.40652  Sterimol/B3: 5.12757
  Sterimol/B4: 10.1191  Sterimol/L: 21.9692 
 
 Surface and Volume Properties
  Accessible surface: 757.582  Positive charged surface: 451.421  Negative charged surface: 306.161  Volume: 433.875
  Hydrophobic surface: 549.678  Hydrophilic surface: 207.904
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.