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NIH-ZINC06577749

 MMsINC code: MMs02542075
Type: Neutral
Formula: C24H28N4O4S
SMILES:   S(=O)(=O)(N(CC(=O)N1CCc2c(C1)cccc2)c1ccc(OC)cc1)c1c(n(nc1C)C
)C
InChI:   InChI=1/C24H28N4O4S/c1-17-24(18(2)26(3)25-17)33(30,31)28(21-9-11-22(32-4)12-10-21)16-23(29)27-14-13-19-7-5-6-8-20(19)15-27/h5-12H,13-16H2,1-4H3

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Potential Energy
Epot(MMFF94)=117.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.578 g/mol  logS: -4.14786  SlogP: 3.45131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148389  Sterimol/B1: 4.34382  Sterimol/B2: 4.52252  Sterimol/B3: 6.85531
  Sterimol/B4: 8.76377  Sterimol/L: 16.2613 
 
 Surface and Volume Properties
  Accessible surface: 729.711  Positive charged surface: 491.398  Negative charged surface: 238.313  Volume: 435.625
  Hydrophobic surface: 639.237  Hydrophilic surface: 90.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.