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ASINEX-ZINC03290968

 MMsINC code: MMs00288502
Type: Neutral
Formula: C21H24N2O3S
SMILES:   s1c2c(CCCC2)c(C(=O)c2ccccc2)c1NC(=O)CN1CCOCC1
InChI:   InChI=1/C21H24N2O3S/c24-18(14-23-10-12-26-13-11-23)22-21-19(16-8-4-5-9-17(16)27-21)20(25)15-6-2-1-3-7-15/h1-3,6-7H,4-5,8-14H2,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.5 g/mol  logS: -4.90297  SlogP: 3.12854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725427  Sterimol/B1: 2.51612  Sterimol/B2: 3.19741  Sterimol/B3: 5.26005
  Sterimol/B4: 10.3459  Sterimol/L: 16.3744 
 
 Surface and Volume Properties
  Accessible surface: 647.863  Positive charged surface: 464.179  Negative charged surface: 183.685  Volume: 363.625
  Hydrophobic surface: 579.233  Hydrophilic surface: 68.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00288503
ASINEX-ZINC03290968