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OTAVA-ZINC05606088

 MMsINC code: MMs02604096
Type: Neutral
Formula: C15H18N4O4S
SMILES:   s1c(C(OCC)=O)c(nc1NC(=O)CN1C(=CC(=NC1=O)C)C)C
InChI:   InChI=1/C15H18N4O4S/c1-5-23-13(21)12-10(4)17-14(24-12)18-11(20)7-19-9(3)6-8(2)16-15(19)22/h6H,5,7H2,1-4H3,(H,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.399 g/mol  logS: -3.51718  SlogP: 2.36702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616521  Sterimol/B1: 2.10717  Sterimol/B2: 4.1511  Sterimol/B3: 4.56298
  Sterimol/B4: 9.12445  Sterimol/L: 16.1622 
 
 Surface and Volume Properties
  Accessible surface: 614.116  Positive charged surface: 383.91  Negative charged surface: 230.206  Volume: 310.625
  Hydrophobic surface: 425.405  Hydrophilic surface: 188.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.