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ENAMINE-ZINC03410287

 MMsINC code: MMs01425240
Type: Neutral
Formula: C23H25N3O3S
SMILES:   S(C(C(=O)Nc1ccc(cc1)C(=O)C)C)C1=Nc2c(cccc2)C(=O)N1C(CC)C
InChI:   InChI=1/C23H25N3O3S/c1-5-14(2)26-22(29)19-8-6-7-9-20(19)25-23(26)30-16(4)21(28)24-18-12-10-17(11-13-18)15(3)27/h6-14,16H,5H2,1-4H3,(H,24,28)/t14-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.537 g/mol  logS: -6.6254  SlogP: 4.8914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537437  Sterimol/B1: 2.26213  Sterimol/B2: 2.80687  Sterimol/B3: 6.06174
  Sterimol/B4: 9.19489  Sterimol/L: 19.7804 
 
 Surface and Volume Properties
  Accessible surface: 701.59  Positive charged surface: 417.775  Negative charged surface: 283.815  Volume: 402.625
  Hydrophobic surface: 531.491  Hydrophilic surface: 170.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.