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IFLAB-ZINC04138759

 MMsINC code: MMs02021178
Type: Neutral
Formula: C19H21N5O3S
SMILES:   S(CC(=O)Nc1cc(ccc1C)C)c1nc(nc2N(C)C(=O)N(C)C(=O)c12)C
InChI:   InChI=1/C19H21N5O3S/c1-10-6-7-11(2)13(8-10)22-14(25)9-28-17-15-16(20-12(3)21-17)23(4)19(27)24(5)18(15)26/h6-8H,9H2,1-5H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=47.8094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.475 g/mol  logS: -4.89581  SlogP: 2.77446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182208  Sterimol/B1: 2.22375  Sterimol/B2: 2.70084  Sterimol/B3: 3.91489
  Sterimol/B4: 8.82901  Sterimol/L: 18.6162 
 
 Surface and Volume Properties
  Accessible surface: 668.372  Positive charged surface: 468.168  Negative charged surface: 200.205  Volume: 364.625
  Hydrophobic surface: 520.814  Hydrophilic surface: 147.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.