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CHEMDIV-ZINC04193574

 MMsINC code: MMs00932174
Type: Neutral
Formula: C19H18N4O3S2
SMILES:   S(=O)(=O)(c1cnc(SC(C(=O)Nc2ccccc2)C)nc1N)c1ccccc1
InChI:   InChI=1/C19H18N4O3S2/c1-13(18(24)22-14-8-4-2-5-9-14)27-19-21-12-16(17(20)23-19)28(25,26)15-10-6-3-7-11-15/h2-13H,1H3,(H,22,24)(H2,20,21,23)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.51 g/mol  logS: -6.23121  SlogP: 3.0109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402856  Sterimol/B1: 3.33865  Sterimol/B2: 3.56413  Sterimol/B3: 4.81986
  Sterimol/B4: 5.70609  Sterimol/L: 20.3486 
 
 Surface and Volume Properties
  Accessible surface: 656.262  Positive charged surface: 348.407  Negative charged surface: 307.855  Volume: 361.75
  Hydrophobic surface: 438.725  Hydrophilic surface: 217.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.