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IFLAB-ZINC04569221

 MMsINC code: MMs02059662
Type: Neutral
Formula: C21H25N3O4S
SMILES:   S(=O)(=O)(N1CCCC1CNC(=O)C(=O)Nc1ccc(cc1)C)c1ccc(cc1)C
InChI:   InChI=1/C21H25N3O4S/c1-15-5-9-17(10-6-15)23-21(26)20(25)22-14-18-4-3-13-24(18)29(27,28)19-11-7-16(2)8-12-19/h5-12,18H,3-4,13-14H2,1-2H3,(H,22,25)(H,23,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.514 g/mol  logS: -4.96766  SlogP: 2.21144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365735  Sterimol/B1: 3.28254  Sterimol/B2: 4.65049  Sterimol/B3: 6.19421
  Sterimol/B4: 6.4648  Sterimol/L: 19.2038 
 
 Surface and Volume Properties
  Accessible surface: 695.746  Positive charged surface: 418.78  Negative charged surface: 276.966  Volume: 385.125
  Hydrophobic surface: 554.519  Hydrophilic surface: 141.227
 
 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.