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NCID-ZINC05340651

 MMsINC code: MMs02453163
Type: Neutral
Formula: C24H28N2O4S2
SMILES:   S(C)C1=CC=C2C(=CC1=O)C(NC(=S)NCC=C)CCc1c2c(OC)c(OC)c(OC)c1
InChI:   InChI=1/C24H28N2O4S2/c1-6-11-25-24(31)26-17-9-7-14-12-19(28-2)22(29-3)23(30-4)21(14)15-8-10-20(32-5)18(27)13-16(15)17/h6,8,10,12-13,17H,1,7,9,11H2,2-5H3,(H2,25,26,31)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.63 g/mol  logS: -6.69614  SlogP: 3.81667  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.276912  Sterimol/B1: 3.01783  Sterimol/B2: 3.95815  Sterimol/B3: 6.4512
  Sterimol/B4: 11.1848  Sterimol/L: 17.306 
 
 Surface and Volume Properties
  Accessible surface: 719.969  Positive charged surface: 484.141  Negative charged surface: 235.828  Volume: 441.875
  Hydrophobic surface: 498.598  Hydrophilic surface: 221.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.