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ANALYTICONDISCOVERY-ZINC04235942

 MMsINC code: MMs00031687
Type: Neutral
Formula: C22H18N4O3S
SMILES:   s1cccc1-c1cc2c(NC(=O)C3N(CCN(C3)C(=O)c3cccnc3)C2=O)cc1
InChI:   InChI=1/C22H18N4O3S/c27-20-18-13-25(21(28)15-3-1-7-23-12-15)8-9-26(18)22(29)16-11-14(5-6-17(16)24-20)19-4-2-10-30-19/h1-7,10-12,18H,8-9,13H2,(H,24,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.477 g/mol  logS: -4.55006  SlogP: 2.729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133511  Sterimol/B1: 2.82551  Sterimol/B2: 4.46144  Sterimol/B3: 4.97358
  Sterimol/B4: 7.53911  Sterimol/L: 17.436 
 
 Surface and Volume Properties
  Accessible surface: 645.97  Positive charged surface: 371.753  Negative charged surface: 274.217  Volume: 369.25
  Hydrophobic surface: 505.643  Hydrophilic surface: 140.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.