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MAYBRIDGE-ZINC01043616

 MMsINC code: MMs02155235
Type: Neutral
Formula: C18H19N3O4S
SMILES:   S1CC(=O)N(C(=O)C1)c1ccc(-n2nc(C)c(C(OCC)=O)c2C)cc1
InChI:   InChI=1/C18H19N3O4S/c1-4-25-18(24)17-11(2)19-21(12(17)3)14-7-5-13(6-8-14)20-15(22)9-26-10-16(20)23/h5-8H,4,9-10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.433 g/mol  logS: -4.49864  SlogP: 2.27224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486345  Sterimol/B1: 2.27015  Sterimol/B2: 2.28657  Sterimol/B3: 4.68188
  Sterimol/B4: 7.22694  Sterimol/L: 19.1217 
 
 Surface and Volume Properties
  Accessible surface: 631.881  Positive charged surface: 372.705  Negative charged surface: 259.175  Volume: 335.125
  Hydrophobic surface: 451.645  Hydrophilic surface: 180.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.