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PUBCHEM-ZINC00964289

 MMsINC code: MMs02745615
Type: Neutral
Formula: C24H29N3O2S
SMILES:   S1CC(N(C(=O)c2ccccc2C)C1C1CCCCC1)C(=O)NCc1cccnc1
InChI:   InChI=1/C24H29N3O2S/c1-17-8-5-6-12-20(17)23(29)27-21(16-30-24(27)19-10-3-2-4-11-19)22(28)26-15-18-9-7-13-25-14-18/h5-9,12-14,19,21,24H,2-4,10-11,15-16H2,1H3,(H,26,28)/t21-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.581 g/mol  logS: -5.77709  SlogP: 4.43682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169474  Sterimol/B1: 2.48304  Sterimol/B2: 4.12406  Sterimol/B3: 6.7607
  Sterimol/B4: 7.89104  Sterimol/L: 16.7685 
 
 Surface and Volume Properties
  Accessible surface: 677.397  Positive charged surface: 468.404  Negative charged surface: 208.993  Volume: 411.5
  Hydrophobic surface: 592.417  Hydrophilic surface: 84.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.