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OTAVA-ZINC04748705

 MMsINC code: MMs02585989
Type: Neutral
Formula: C23H31N3O3S
SMILES:   S(=O)(=O)(NCc1ccc(cc1)C(=O)N1CCN(CC1)C)c1c(C)c(cc(C)c1C)C
InChI:   InChI=1/C23H31N3O3S/c1-16-14-17(2)19(4)22(18(16)3)30(28,29)24-15-20-6-8-21(9-7-20)23(27)26-12-10-25(5)11-13-26/h6-9,14,24H,10-13,15H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.585 g/mol  logS: -4.34641  SlogP: 3.05278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578614  Sterimol/B1: 2.49402  Sterimol/B2: 3.42852  Sterimol/B3: 6.42129
  Sterimol/B4: 6.85481  Sterimol/L: 19.1558 
 
 Surface and Volume Properties
  Accessible surface: 710.724  Positive charged surface: 477.39  Negative charged surface: 233.335  Volume: 415.75
  Hydrophobic surface: 609.415  Hydrophilic surface: 101.309
 
 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


MMs02585990
OTAVA-ZINC04748705