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IFLAB-ZINC04315899

 MMsINC code: MMs02039813
Type: Neutral
Formula: C21H22N4O2S
SMILES:   S(CCNC(=O)C(=O)Nc1cc(C)c(cc1)C)c1[nH]cc(n1)-c1ccccc1
InChI:   InChI=1/C21H22N4O2S/c1-14-8-9-17(12-15(14)2)24-20(27)19(26)22-10-11-28-21-23-13-18(25-21)16-6-4-3-5-7-16/h3-9,12-13H,10-11H2,1-2H3,(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)=91.9391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.499 g/mol  logS: -7.12426  SlogP: 3.54054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125009  Sterimol/B1: 2.67488  Sterimol/B2: 3.71879  Sterimol/B3: 4.33604
  Sterimol/B4: 7.39714  Sterimol/L: 21.2611 
 
 Surface and Volume Properties
  Accessible surface: 716.036  Positive charged surface: 421.705  Negative charged surface: 294.331  Volume: 378.375
  Hydrophobic surface: 515.422  Hydrophilic surface: 200.614
 
 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.