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NIH-ZINC06499042

 MMsINC code: MMs02538060
Type: Neutral
Formula: C21H31N3O5S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC(C(=O)NCC1OCCC1)C)c1ccc(cc1)C
InChI:   InChI=1/C21H31N3O5S/c1-15-5-7-19(8-6-15)30(27,28)24-11-9-17(10-12-24)21(26)23-16(2)20(25)22-14-18-4-3-13-29-18/h5-8,16-18H,3-4,9-14H2,1-2H3,(H,22,25)(H,23,26)/t16-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.561 g/mol  logS: -3.44859  SlogP: 1.19562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721622  Sterimol/B1: 2.06085  Sterimol/B2: 2.99389  Sterimol/B3: 5.34875
  Sterimol/B4: 9.72058  Sterimol/L: 18.9334 
 
 Surface and Volume Properties
  Accessible surface: 738.057  Positive charged surface: 505.117  Negative charged surface: 232.94  Volume: 410.375
  Hydrophobic surface: 582.838  Hydrophilic surface: 155.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.