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PUBCHEM-ZINC06385279

 MMsINC code: MMs03699503
Type: Neutral
Formula: C23H31N3O3S
SMILES:   S(CC(O)Cc1ccccc1C(=O)NCC)c1ccccc1C(=O)NCCN(C)C
InChI:   InChI=1/C23H31N3O3S/c1-4-24-22(28)19-10-6-5-9-17(19)15-18(27)16-30-21-12-8-7-11-20(21)23(29)25-13-14-26(2)3/h5-12,18,27H,4,13-16H2,1-3H3,(H,24,28)(H,25,29)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.585 g/mol  logS: -4.55047  SlogP: 2.42337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121877  Sterimol/B1: 2.31492  Sterimol/B2: 2.47048  Sterimol/B3: 8.76167
  Sterimol/B4: 9.68573  Sterimol/L: 19.6622 
 
 Surface and Volume Properties
  Accessible surface: 776.25  Positive charged surface: 546.404  Negative charged surface: 229.846  Volume: 426.625
  Hydrophobic surface: 643.576  Hydrophilic surface: 132.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03699504
PUBCHEM-ZINC06385279