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ASINEX-ZINC01342240

 MMsINC code: MMs00240326
Type: Neutral
Formula: C21H26N2O2S
SMILES:   s1c(ccc1C)C(=O)N(Cc1ccccc1)CC(=O)NC1CCCCC1
InChI:   InChI=1/C21H26N2O2S/c1-16-12-13-19(26-16)21(25)23(14-17-8-4-2-5-9-17)15-20(24)22-18-10-6-3-7-11-18/h2,4-5,8-9,12-13,18H,3,6-7,10-11,14-15H2,1H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.517 g/mol  logS: -4.95669  SlogP: 4.41422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959234  Sterimol/B1: 2.47211  Sterimol/B2: 2.86227  Sterimol/B3: 5.00478
  Sterimol/B4: 9.4563  Sterimol/L: 16.7049 
 
 Surface and Volume Properties
  Accessible surface: 638.783  Positive charged surface: 412.663  Negative charged surface: 226.12  Volume: 364.125
  Hydrophobic surface: 579.314  Hydrophilic surface: 59.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.