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CHEMDIV-ZINC03019820

 MMsINC code: MMs00902697
Type: Neutral
Formula: C19H20N6O3S3
SMILES:   s1cccc1CNC(=O)CSc1nc2[nH]c3c(cc(S(=O)(=O)NC(C)C)cc3)c2nn1
InChI:   InChI=1/C19H20N6O3S3/c1-11(2)25-31(27,28)13-5-6-15-14(8-13)17-18(21-15)22-19(24-23-17)30-10-16(26)20-9-12-4-3-7-29-12/h3-8,11,25H,9-10H2,1-2H3,(H,20,26)(H,21,22,24)

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Potential Energy
Epot(MMFF94)=48.7514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.606 g/mol  logS: -7.01312  SlogP: 2.9292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03289  Sterimol/B1: 2.06818  Sterimol/B2: 4.06056  Sterimol/B3: 4.11143
  Sterimol/B4: 9.42842  Sterimol/L: 20.4757 
 
 Surface and Volume Properties
  Accessible surface: 746.714  Positive charged surface: 386.374  Negative charged surface: 355.543  Volume: 401.125
  Hydrophobic surface: 449.086  Hydrophilic surface: 297.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.