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PUBCHEM-ZINC00736648

 MMsINC code: MMs02734503
Type: Neutral
Formula: C30H31N3O3S
SMILES:   S(=O)(=O)(Nc1cc(C(=O)NCc2ccccc2)c(N2CCC(CC2)C)cc1)c1cc2c(cc1
)cccc2
InChI:   InChI=1/C30H31N3O3S/c1-22-15-17-33(18-16-22)29-14-12-26(20-28(29)30(34)31-21-23-7-3-2-4-8-23)32-37(35,36)27-13-11-24-9-5-6-10-25(24)19-27/h2-14,19-20,22,32H,15-18,21H2,1H3,(H,31,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 513.662 g/mol  logS: -8.03541  SlogP: 6.0733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.274258  Sterimol/B1: 4.3556  Sterimol/B2: 6.47469  Sterimol/B3: 7.13997
  Sterimol/B4: 8.88233  Sterimol/L: 16.3317 
 
 Surface and Volume Properties
  Accessible surface: 821.716  Positive charged surface: 497.744  Negative charged surface: 314.26  Volume: 493.125
  Hydrophobic surface: 683.461  Hydrophilic surface: 138.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.