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IFLAB-ZINC04315935

 MMsINC code: MMs02039824
Type: Neutral
Formula: C21H22N4O2S
SMILES:   S(CCNC(=O)C(=O)Nc1ccccc1CC)c1[nH]cc(n1)-c1ccccc1
InChI:   InChI=1/C21H22N4O2S/c1-2-15-8-6-7-11-17(15)24-20(27)19(26)22-12-13-28-21-23-14-18(25-21)16-9-4-3-5-10-16/h3-11,14H,2,12-13H2,1H3,(H,22,26)(H,23,25)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.499 g/mol  logS: -6.85211  SlogP: 3.48607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105105  Sterimol/B1: 2.79569  Sterimol/B2: 3.37379  Sterimol/B3: 3.76924
  Sterimol/B4: 7.17698  Sterimol/L: 20.7018 
 
 Surface and Volume Properties
  Accessible surface: 707.901  Positive charged surface: 413.567  Negative charged surface: 294.333  Volume: 378.25
  Hydrophobic surface: 502.056  Hydrophilic surface: 205.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.