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IFLAB-ZINC04569359

MMsINC code: MMs02059729

Type: Neutral
Formula: C21H25N3O4S
SMILES:   S(=O)(=O)(N1CCCC1CNC(=O)C(=O)Nc1ccccc1C)c1ccc(cc1)C
InChI:   InChI=1/C21H25N3O4S/c1-15-9-11-18(12-10-15)29(27,28)24-13-5-7-17(24)14-22-20(25)21(26)23-19-8-4-3-6-16(19)2/h3-4,6,8-12,17H,5,7,13-14H2,1-2H3,(H,22,25)(H,23,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=93.9022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.514 g/mol  logS: -4.65421  SlogP: 2.21144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413619  Sterimol/B1: 2.1814  Sterimol/B2: 2.40298  Sterimol/B3: 5.46339
  Sterimol/B4: 10.7105  Sterimol/L: 17.7977 
 
 Surface and Volume Properties
  Accessible surface: 684.884  Positive charged surface: 412.409  Negative charged surface: 272.475  Volume: 383.625
  Hydrophobic surface: 551.341  Hydrophilic surface: 133.543
 
 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.