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ENAMINE-ZINC04997622

MMsINC code: MMs01573908

Type: Neutral
Formula: C24H27N3O2S
SMILES:   S(C(C(=O)NC1CCCCC1)C)C1=Nc2c(cccc2)C(=O)N1Cc1ccccc1
InChI:   InChI=1/C24H27N3O2S/c1-17(22(28)25-19-12-6-3-7-13-19)30-24-26-21-15-9-8-14-20(21)23(29)27(24)16-18-10-4-2-5-11-18/h2,4-5,8-11,14-15,17,19H,3,6-7,12-13,16H2,1H3,(H,25,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=65.2387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.565 g/mol  logS: -6.87212  SlogP: 5.1671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709739  Sterimol/B1: 2.55114  Sterimol/B2: 4.75272  Sterimol/B3: 5.01337
  Sterimol/B4: 8.76381  Sterimol/L: 17.6382 
 
 Surface and Volume Properties
  Accessible surface: 703.249  Positive charged surface: 453.027  Negative charged surface: 250.222  Volume: 409
  Hydrophobic surface: 602.549  Hydrophilic surface: 100.7
 
 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: 1

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Ions/Tautomers related molecules: no related molecules available.