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PUBCHEM-ZINC05977000

 MMsINC code: MMs03472411
Type: Neutral
Formula: C20H25N3O4S
SMILES:   S(=O)(=O)(NCC(=O)NC(CC(C)C)C(=O)N)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C20H25N3O4S/c1-14(2)12-18(20(21)25)23-19(24)13-22-28(26,27)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11,14,18,22H,12-13H2,1-2H3,(H2,21,25)(H,23,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.503 g/mol  logS: -5.65979  SlogP: 1.6481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930624  Sterimol/B1: 3.38646  Sterimol/B2: 5.35843  Sterimol/B3: 5.61714
  Sterimol/B4: 6.438  Sterimol/L: 18.8711 
 
 Surface and Volume Properties
  Accessible surface: 687.897  Positive charged surface: 377.064  Negative charged surface: 300.628  Volume: 374.375
  Hydrophobic surface: 430.811  Hydrophilic surface: 257.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.