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PUBCHEM-ZINC03840346

 MMsINC code: MMs03077708
Type: Neutral
Formula: C19H18N6O3S
SMILES:   s1nc2c(n1)cccc2N1C(=O)C2N(CCC(NC(=O)c3n(ccc3)C)C2)C1=O
InChI:   InChI=1/C19H18N6O3S/c1-23-8-3-6-14(23)17(26)20-11-7-9-24-15(10-11)18(27)25(19(24)28)13-5-2-4-12-16(13)22-29-21-12/h2-6,8,11,15H,7,9-10H2,1H3,(H,20,26)/t11-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.458 g/mol  logS: -3.24511  SlogP: 2.1186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483832  Sterimol/B1: 3.79704  Sterimol/B2: 3.91989  Sterimol/B3: 4.24
  Sterimol/B4: 6.4236  Sterimol/L: 18.6214 
 
 Surface and Volume Properties
  Accessible surface: 628.73  Positive charged surface: 398.102  Negative charged surface: 230.628  Volume: 354
  Hydrophobic surface: 402.737  Hydrophilic surface: 225.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.