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PUBCHEM-ZINC04647310

 MMsINC code: MMs03145364
Type: Neutral
Formula: C19H19N5O2S
SMILES:   S(=O)(=O)(Nc1nc2n(n1)C(CC(N2)=C)c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C19H19N5O2S/c1-13-8-10-16(11-9-13)27(25,26)23-18-21-19-20-14(2)12-17(24(19)22-18)15-6-4-3-5-7-15/h3-11,17H,2,12H2,1H3,(H2,20,21,22,23)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.46 g/mol  logS: -5.37353  SlogP: 3.40152  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.239441  Sterimol/B1: 2.30995  Sterimol/B2: 5.21221  Sterimol/B3: 7.18846
  Sterimol/B4: 8.06046  Sterimol/L: 14.1278 
 
 Surface and Volume Properties
  Accessible surface: 627.431  Positive charged surface: 343.009  Negative charged surface: 284.422  Volume: 346
  Hydrophobic surface: 448.738  Hydrophilic surface: 178.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.