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IFLAB-ZINC05152489

 MMsINC code: MMs02073739
Type: Neutral
Formula: C21H24N2O3S2
SMILES:   S\1c2cc(C)c(cc2N(CC)/C/1=N/C(=O)CCS(=O)(=O)c1ccc(cc1)C)C
InChI:   InChI=1/C21H24N2O3S2/c1-5-23-18-12-15(3)16(4)13-19(18)27-21(23)22-20(24)10-11-28(25,26)17-8-6-14(2)7-9-17/h6-9,12-13H,5,10-11H2,1-4H3/b22-21-

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Potential Energy
Epot(MMFF94)=76.6359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.566 g/mol  logS: -6.15947  SlogP: 4.29046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263574  Sterimol/B1: 2.54432  Sterimol/B2: 2.76815  Sterimol/B3: 4.64619
  Sterimol/B4: 8.58685  Sterimol/L: 21.2788 
 
 Surface and Volume Properties
  Accessible surface: 693.755  Positive charged surface: 406.394  Negative charged surface: 287.361  Volume: 388.25
  Hydrophobic surface: 539.555  Hydrophilic surface: 154.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.