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CHEMDIV-ZINC06768194

 MMsINC code: MMs01017678
Type: Neutral
Formula: C19H19N5O3S
SMILES:   s1c(nnc1NC(=O)Nc1ccccc1C(OC)=O)N(CC)c1ccccc1
InChI:   InChI=1/C19H19N5O3S/c1-3-24(13-9-5-4-6-10-13)19-23-22-18(28-19)21-17(26)20-15-12-8-7-11-14(15)16(25)27-2/h4-12H,3H2,1-2H3,(H2,20,21,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.459 g/mol  logS: -6.25221  SlogP: 4.1267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371627  Sterimol/B1: 1.969  Sterimol/B2: 3.19952  Sterimol/B3: 5.38902
  Sterimol/B4: 7.52853  Sterimol/L: 18.0833 
 
 Surface and Volume Properties
  Accessible surface: 669.156  Positive charged surface: 421.137  Negative charged surface: 248.019  Volume: 361.625
  Hydrophobic surface: 509.704  Hydrophilic surface: 159.452
 
 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.