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CHEMDIV-ZINC02722944

 MMsINC code: MMs00886793
Type: Neutral
Formula: C16H15N3O4S
SMILES:   s1c2N=C3N(C=CC=C3C)C(=O)c2cc1C(=O)NCC(OCC)=O
InChI:   InChI=1/C16H15N3O4S/c1-3-23-12(20)8-17-14(21)11-7-10-15(24-11)18-13-9(2)5-4-6-19(13)16(10)22/h4-7H,3,8H2,1-2H3,(H,17,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.379 g/mol  logS: -4.02908  SlogP: 2.0004  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00572185  Sterimol/B1: 2.37577  Sterimol/B2: 2.51233  Sterimol/B3: 4.10715
  Sterimol/B4: 5.35508  Sterimol/L: 19.9831 
 
 Surface and Volume Properties
  Accessible surface: 591.105  Positive charged surface: 336.438  Negative charged surface: 254.667  Volume: 302.75
  Hydrophobic surface: 419.771  Hydrophilic surface: 171.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.