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NCID-ZINC01703022

 MMsINC code: MMs02332184
Type: Neutral
Formula: C23H30N6O4S
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(cc1)CCNc1cc(nc2nc(cnc12)C)NC(OCC)=O
InChI:   InChI=1/C23H30N6O4S/c1-5-29(6-2)34(31,32)18-10-8-17(9-11-18)12-13-24-19-14-20(28-23(30)33-7-3)27-22-21(19)25-15-16(4)26-22/h8-11,14-15H,5-7,12-13H2,1-4H3,(H2,24,26,27,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.597 g/mol  logS: -4.56014  SlogP: 3.58669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350781  Sterimol/B1: 2.43482  Sterimol/B2: 5.68099  Sterimol/B3: 5.90405
  Sterimol/B4: 8.80788  Sterimol/L: 20.8081 
 
 Surface and Volume Properties
  Accessible surface: 823.341  Positive charged surface: 564.137  Negative charged surface: 259.204  Volume: 454.25
  Hydrophobic surface: 569.779  Hydrophilic surface: 253.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.