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AURORAFEINCHEMIE-ZINC05243725

 MMsINC code: MMs00473050
Type: Neutral
Formula: C23H29N3O2S
SMILES:   S(CCC(NC(=O)C1NCc2c(C1)cccc2)C(=O)NC(C)c1ccccc1)C
InChI:   InChI=1/C23H29N3O2S/c1-16(17-8-4-3-5-9-17)25-22(27)20(12-13-29-2)26-23(28)21-14-18-10-6-7-11-19(18)15-24-21/h3-11,16,20-21,24H,12-15H2,1-2H3,(H,25,27)(H,26,28)/t16-,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.2489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.57 g/mol  logS: -4.94315  SlogP: 3.17807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033449  Sterimol/B1: 2.44842  Sterimol/B2: 2.70242  Sterimol/B3: 4.50971
  Sterimol/B4: 10.8522  Sterimol/L: 20.5079 
 
 Surface and Volume Properties
  Accessible surface: 733.259  Positive charged surface: 443.313  Negative charged surface: 289.946  Volume: 409.625
  Hydrophobic surface: 594.877  Hydrophilic surface: 138.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.