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MAYBRIDGE-ZINC04324903

 MMsINC code: MMs02167003
Type: Neutral
Formula: C20H21N3O2S
SMILES:   s1nnc(c1)-c1ccc(OCC(O)CNC2CCc3c2cccc3)cc1
InChI:   InChI=1/C20H21N3O2S/c24-16(11-21-19-10-7-14-3-1-2-4-18(14)19)12-25-17-8-5-15(6-9-17)20-13-26-23-22-20/h1-6,8-9,13,16,19,21,24H,7,10-12H2/t16-,19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -4.24265  SlogP: 3.31737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401133  Sterimol/B1: 2.36822  Sterimol/B2: 2.8745  Sterimol/B3: 4.10163
  Sterimol/B4: 6.58001  Sterimol/L: 20.4876 
 
 Surface and Volume Properties
  Accessible surface: 648.525  Positive charged surface: 400.194  Negative charged surface: 248.331  Volume: 349
  Hydrophobic surface: 549.11  Hydrophilic surface: 99.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02167004
MAYBRIDGE-ZINC04324903