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CHEMDIV-ZINC04910943

 MMsINC code: MMs00964573
Type: Neutral
Formula: C19H18N4O3S
SMILES:   S(=O)(=O)(N1CCCC1C(=O)Nc1cccnc1)c1c2ncccc2ccc1
InChI:   InChI=1/C19H18N4O3S/c24-19(22-15-7-3-10-20-13-15)16-8-4-12-23(16)27(25,26)17-9-1-5-14-6-2-11-21-18(14)17/h1-3,5-7,9-11,13,16H,4,8,12H2,(H,22,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.444 g/mol  logS: -3.17765  SlogP: 2.4216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822282  Sterimol/B1: 2.51472  Sterimol/B2: 3.62225  Sterimol/B3: 4.7373
  Sterimol/B4: 8.37232  Sterimol/L: 17.3591 
 
 Surface and Volume Properties
  Accessible surface: 597.086  Positive charged surface: 384.089  Negative charged surface: 208.174  Volume: 339
  Hydrophobic surface: 505.564  Hydrophilic surface: 91.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.