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IFLAB-ZINC00956726

 MMsINC code: MMs01982368
Type: Neutral
Formula: C19H20N4O3S
SMILES:   S=C1NC(C(C(=O)Nc2ncccc2)=C(N1)C)c1ccc(OC)cc1OC
InChI:   InChI=1/C19H20N4O3S/c1-11-16(18(24)22-15-6-4-5-9-20-15)17(23-19(27)21-11)13-8-7-12(25-2)10-14(13)26-3/h4-10,17H,1-3H3,(H,20,22,24)(H2,21,23,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.46 g/mol  logS: -4.47634  SlogP: 2.6258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.314633  Sterimol/B1: 2.52719  Sterimol/B2: 3.27579  Sterimol/B3: 6.20613
  Sterimol/B4: 10.669  Sterimol/L: 14.5273 
 
 Surface and Volume Properties
  Accessible surface: 607.295  Positive charged surface: 391.284  Negative charged surface: 216.011  Volume: 353.875
  Hydrophobic surface: 438.662  Hydrophilic surface: 168.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.