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ENAMINE-ZINC00949130

 MMsINC code: MMs01236548
Type: Neutral
Formula: C27H24N2O3S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(=O)Nc1c3c(ccc1)cccc3)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C27H24N2O3S/c1-19-13-15-23(16-14-19)33(31,32)29-18-22-9-3-2-8-21(22)17-26(29)27(30)28-25-12-6-10-20-7-4-5-11-24(20)25/h2-16,26H,17-18H2,1H3,(H,28,30)/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.566 g/mol  logS: -7.59844  SlogP: 5.16889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140731  Sterimol/B1: 2.41072  Sterimol/B2: 4.4561  Sterimol/B3: 5.0899
  Sterimol/B4: 10.1653  Sterimol/L: 16.8575 
 
 Surface and Volume Properties
  Accessible surface: 698.799  Positive charged surface: 385.271  Negative charged surface: 303.845  Volume: 425.125
  Hydrophobic surface: 643.324  Hydrophilic surface: 55.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.