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IFLAB-ZINC04569372

 MMsINC code: MMs02059739
Type: Neutral
Formula: C20H25N3O5S
SMILES:   S(=O)(=O)(N1CCCC1CNC(=O)C(=O)NCCc1occc1)c1ccc(cc1)C
InChI:   InChI=1/C20H25N3O5S/c1-15-6-8-18(9-7-15)29(26,27)23-12-2-4-16(23)14-22-20(25)19(24)21-11-10-17-5-3-13-28-17/h3,5-9,13,16H,2,4,10-12,14H2,1H3,(H,21,24)(H,22,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.502 g/mol  logS: -4.25082  SlogP: 1.21619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420814  Sterimol/B1: 2.17983  Sterimol/B2: 2.4827  Sterimol/B3: 5.38601
  Sterimol/B4: 10.7594  Sterimol/L: 19.1793 
 
 Surface and Volume Properties
  Accessible surface: 707.248  Positive charged surface: 426.421  Negative charged surface: 280.827  Volume: 382.125
  Hydrophobic surface: 547.749  Hydrophilic surface: 159.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.