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NIH-ZINC04093282

 MMsINC code: MMs02530907
Type: Neutral
Formula: C18H21N5O5S
SMILES:   S(CC(=O)Nc1cc(OC)c(NC(=O)C)cc1)c1nc(N)c(cn1)C(OCC)=O
InChI:   InChI=1/C18H21N5O5S/c1-4-28-17(26)12-8-20-18(23-16(12)19)29-9-15(25)22-11-5-6-13(21-10(2)24)14(7-11)27-3/h5-8H,4,9H2,1-3H3,(H,21,24)(H,22,25)(H2,19,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.462 g/mol  logS: -4.90822  SlogP: 1.9333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176225  Sterimol/B1: 2.44886  Sterimol/B2: 3.21486  Sterimol/B3: 4.38811
  Sterimol/B4: 7.6614  Sterimol/L: 22.861 
 
 Surface and Volume Properties
  Accessible surface: 728.645  Positive charged surface: 515.41  Negative charged surface: 213.235  Volume: 369.875
  Hydrophobic surface: 443.093  Hydrophilic surface: 285.552
 
 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.