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PUBCHEM-ZINC06633809

 MMsINC code: MMs03830661
Type: Neutral
Formula: C23H31N3O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)CC(=O)NC(C)c1ccccc1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C23H31N3O3S/c1-18(2)20-9-11-22(12-10-20)30(28,29)26-15-13-25(14-16-26)17-23(27)24-19(3)21-7-5-4-6-8-21/h4-12,18-19H,13-17H2,1-3H3,(H,24,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.585 g/mol  logS: -5.11721  SlogP: 3.0892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703893  Sterimol/B1: 3.48551  Sterimol/B2: 4.19497  Sterimol/B3: 4.33258
  Sterimol/B4: 7.89734  Sterimol/L: 20.2638 
 
 Surface and Volume Properties
  Accessible surface: 726.195  Positive charged surface: 472.304  Negative charged surface: 253.891  Volume: 419.625
  Hydrophobic surface: 576.927  Hydrophilic surface: 149.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03830662
PUBCHEM-ZINC06633809