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CHEMDIV-ZINC06748835

 MMsINC code: MMs01011214
Type: Neutral
Formula: C23H24N4O2S
SMILES:   S1c2cc(ccc2-n2cc(nc12)-c1ccc(OCC)cc1)C(=O)N1CCN(CC1)C
InChI:   InChI=1/C23H24N4O2S/c1-3-29-18-7-4-16(5-8-18)19-15-27-20-9-6-17(14-21(20)30-23(27)24-19)22(28)26-12-10-25(2)11-13-26/h4-9,14-15H,3,10-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.537 g/mol  logS: -5.7724  SlogP: 3.7902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387265  Sterimol/B1: 3.46463  Sterimol/B2: 3.6952  Sterimol/B3: 5.00867
  Sterimol/B4: 5.02651  Sterimol/L: 23.0273 
 
 Surface and Volume Properties
  Accessible surface: 718.162  Positive charged surface: 472.569  Negative charged surface: 245.593  Volume: 400.25
  Hydrophobic surface: 606.105  Hydrophilic surface: 112.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01011215
CHEMDIV-ZINC06748835