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PUBCHEM-ZINC03647383

 MMsINC code: MMs03033159
Type: Neutral
Formula: C23H29N3O2S
SMILES:   S(=O)(=O)(NCCNC(Cc1ccccc1)C)c1c2c(ccc1)c(N(C)C)ccc2
InChI:   InChI=1/C23H29N3O2S/c1-18(17-19-9-5-4-6-10-19)24-15-16-25-29(27,28)23-14-8-11-20-21(23)12-7-13-22(20)26(2)3/h4-14,18,24-25H,15-17H2,1-3H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.57 g/mol  logS: -4.95167  SlogP: 3.40487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863483  Sterimol/B1: 2.23863  Sterimol/B2: 3.7588  Sterimol/B3: 5.10302
  Sterimol/B4: 8.35438  Sterimol/L: 19.1747 
 
 Surface and Volume Properties
  Accessible surface: 709.677  Positive charged surface: 462.022  Negative charged surface: 241.302  Volume: 409.75
  Hydrophobic surface: 612.346  Hydrophilic surface: 97.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03033160
PUBCHEM-ZINC03647383