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CHEMDIV-ZINC06915558

 MMsINC code: MMs01061071
Type: Neutral
Formula: C19H20N4O3S2
SMILES:   S(=O)(=O)(c1c(n(nc1SC)CC(=O)Nc1ccc(cc1)C)N)c1ccccc1
InChI:   InChI=1/C19H20N4O3S2/c1-13-8-10-14(11-9-13)21-16(24)12-23-18(20)17(19(22-23)27-2)28(25,26)15-6-4-3-5-7-15/h3-11H,12,20H2,1-2H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=95.7174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.526 g/mol  logS: -5.51463  SlogP: 3.23352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558657  Sterimol/B1: 3.0787  Sterimol/B2: 4.90543  Sterimol/B3: 5.27002
  Sterimol/B4: 6.60847  Sterimol/L: 19.6384 
 
 Surface and Volume Properties
  Accessible surface: 680.345  Positive charged surface: 373.923  Negative charged surface: 306.421  Volume: 369.375
  Hydrophobic surface: 519.241  Hydrophilic surface: 161.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.