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COMGENEX-ZINC04573928

 MMsINC code: MMs01148502
Type: Neutral
Formula: C18H21N3O5S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)c1ccc(cc1)C)CCOC)CC(O)=O
InChI:   InChI=1/C18H21N3O5S/c1-12-3-5-13(6-4-12)17(25)21(7-8-26-2)10-15(22)20-18-19-14(11-27-18)9-16(23)24/h3-6,11H,7-10H2,1-2H3,(H,23,24)(H,19,20,22)

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Potential Energy
Epot(MMFF94)=99.1867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.448 g/mol  logS: -3.69317  SlogP: 1.80589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104577  Sterimol/B1: 2.11548  Sterimol/B2: 3.40724  Sterimol/B3: 5.11423
  Sterimol/B4: 11.4564  Sterimol/L: 16.0019 
 
 Surface and Volume Properties
  Accessible surface: 663.037  Positive charged surface: 435.179  Negative charged surface: 227.858  Volume: 354.375
  Hydrophobic surface: 485.203  Hydrophilic surface: 177.834
 
 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


MMs01148503
COMGENEX-ZINC04573928