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NCID-ZINC04771666

 MMsINC code: MMs02402788
Type: Neutral
Formula: C17H22N4O5S
SMILES:   S(=O)(=O)(NCCCC=1C(=O)NC(=NC=1C)N)c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C17H22N4O5S/c1-3-26-16(23)12-6-8-13(9-7-12)27(24,25)19-10-4-5-14-11(2)20-17(18)21-15(14)22/h6-9,19H,3-5,10H2,1-2H3,(H3,18,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.23963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.452 g/mol  logS: -3.35451  SlogP: 0.6403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574879  Sterimol/B1: 2.11502  Sterimol/B2: 2.77779  Sterimol/B3: 5.00889
  Sterimol/B4: 9.0934  Sterimol/L: 19.8577 
 
 Surface and Volume Properties
  Accessible surface: 671.122  Positive charged surface: 424.171  Negative charged surface: 246.951  Volume: 351
  Hydrophobic surface: 367.528  Hydrophilic surface: 303.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.