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CHEMDIV-ZINC03647390

 MMsINC code: MMs00913635
Type: Neutral
Formula: C18H19N3O4S
SMILES:   s1c2c(c3c1NC(N=C3O)c1ccc(O)cc1)CCN(C2)C(OCC)=O
InChI:   InChI=1/C18H19N3O4S/c1-2-25-18(24)21-8-7-12-13(9-21)26-17-14(12)16(23)19-15(20-17)10-3-5-11(22)6-4-10/h3-6,15,20,22H,2,7-9H2,1H3,(H,19,23)/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.36 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.433 g/mol  logS: -3.427  SlogP: 3.75907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974985  Sterimol/B1: 3.06506  Sterimol/B2: 3.75626  Sterimol/B3: 4.89868
  Sterimol/B4: 6.51679  Sterimol/L: 18.1184 
 
 Surface and Volume Properties
  Accessible surface: 606.793  Positive charged surface: 415.663  Negative charged surface: 191.13  Volume: 333.875
  Hydrophobic surface: 410.704  Hydrophilic surface: 196.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.