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COMGENEX-ZINC04766036

 MMsINC code: MMs01159289
Type: Neutral
Formula: C22H29N3O2S
SMILES:   s1c2c(cc1)C(N(CC2)C(=O)CN(C(CC)C)C(=O)NCC)c1ccccc1
InChI:   InChI=1/C22H29N3O2S/c1-4-16(3)25(22(27)23-5-2)15-20(26)24-13-11-19-18(12-14-28-19)21(24)17-9-7-6-8-10-17/h6-10,12,14,16,21H,4-5,11,13,15H2,1-3H3,(H,23,27)/t16-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.559 g/mol  logS: -4.27466  SlogP: 4.14767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124947  Sterimol/B1: 2.70199  Sterimol/B2: 2.91082  Sterimol/B3: 5.3701
  Sterimol/B4: 8.53269  Sterimol/L: 15.7273 
 
 Surface and Volume Properties
  Accessible surface: 679.575  Positive charged surface: 417.401  Negative charged surface: 262.173  Volume: 396.25
  Hydrophobic surface: 577.733  Hydrophilic surface: 101.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.