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IBS-ZINC02240113

 MMsINC code: MMs01813009
Type: Neutral
Formula: C19H24N4O5S
SMILES:   S(CCO)c1nc2N(C)C(=O)NC(=O)c2n1CC(O)COc1ccc(cc1)CC
InChI:   InChI=1/C19H24N4O5S/c1-3-12-4-6-14(7-5-12)28-11-13(25)10-23-15-16(20-19(23)29-9-8-24)22(2)18(27)21-17(15)26/h4-7,13,24-25H,3,8-11H2,1-2H3,(H,21,26,27)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.49 g/mol  logS: -4.84624  SlogP: 1.53577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368917  Sterimol/B1: 3.30803  Sterimol/B2: 4.27529  Sterimol/B3: 6.29951
  Sterimol/B4: 7.22521  Sterimol/L: 19.578 
 
 Surface and Volume Properties
  Accessible surface: 706.465  Positive charged surface: 491.439  Negative charged surface: 215.026  Volume: 380.125
  Hydrophobic surface: 439.785  Hydrophilic surface: 266.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.