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COMGENEX-ZINC06839128

 MMsINC code: MMs01216965
Type: Neutral
Formula: C23H29N3O2S
SMILES:   s1c2c(cc1)C(N(CC2)C(=O)CN(CC=C)C(=O)NCCCC)c1ccccc1
InChI:   InChI=1/C23H29N3O2S/c1-3-5-13-24-23(28)25(14-4-2)17-21(27)26-15-11-20-19(12-16-29-20)22(26)18-9-7-6-8-10-18/h4,6-10,12,16,22H,2-3,5,11,13-15,17H2,1H3,(H,24,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.57 g/mol  logS: -4.63169  SlogP: 4.31537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137334  Sterimol/B1: 4.08376  Sterimol/B2: 4.46913  Sterimol/B3: 5.64778
  Sterimol/B4: 8.78347  Sterimol/L: 17.9014 
 
 Surface and Volume Properties
  Accessible surface: 703.643  Positive charged surface: 462.859  Negative charged surface: 240.784  Volume: 411.875
  Hydrophobic surface: 593.781  Hydrophilic surface: 109.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.