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ENAMINE-ZINC03436504

 MMsINC code: MMs01440974
Type: Neutral
Formula: C27H25N3O3S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)c2c3c(nc(-c4ccccc4)c2C)cccc3)c
c1
InChI:   InChI=1/C27H25N3O3S/c1-19-25(23-11-5-6-12-24(23)29-26(19)20-9-3-2-4-10-20)27(31)28-21-13-15-22(16-14-21)34(32,33)30-17-7-8-18-30/h2-6,9-16H,7-8,17-18H2,1H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.581 g/mol  logS: -6.965  SlogP: 5.24702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384228  Sterimol/B1: 3.51304  Sterimol/B2: 3.83724  Sterimol/B3: 4.56247
  Sterimol/B4: 8.93489  Sterimol/L: 20.9197 
 
 Surface and Volume Properties
  Accessible surface: 751.903  Positive charged surface: 427.006  Negative charged surface: 317.717  Volume: 442.25
  Hydrophobic surface: 643.852  Hydrophilic surface: 108.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.