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NIH-ZINC04083285

 MMsINC code: MMs02530548
Type: Neutral
Formula: C19H23N5O5S
SMILES:   S(CC(=O)Nc1cc(OC)c(NC(=O)CC)cc1)c1nc(N)c(cn1)C(OCC)=O
InChI:   InChI=1/C19H23N5O5S/c1-4-15(25)23-13-7-6-11(8-14(13)28-3)22-16(26)10-30-19-21-9-12(17(20)24-19)18(27)29-5-2/h6-9H,4-5,10H2,1-3H3,(H,22,26)(H,23,25)(H2,20,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.489 g/mol  logS: -5.10999  SlogP: 2.3234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176773  Sterimol/B1: 2.49847  Sterimol/B2: 3.58811  Sterimol/B3: 4.51861
  Sterimol/B4: 7.78989  Sterimol/L: 24.1625 
 
 Surface and Volume Properties
  Accessible surface: 755.016  Positive charged surface: 549.744  Negative charged surface: 205.272  Volume: 390.375
  Hydrophobic surface: 460.297  Hydrophilic surface: 294.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.