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IBS-ZINC02368993

 MMsINC code: MMs01845446
Type: Neutral
Formula: C21H27N3O5S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC(C(=O)NCc1occc1)C)c1ccc(cc1)C
InChI:   InChI=1/C21H27N3O5S/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/h3-8,13,16-17H,9-12,14H2,1-2H3,(H,22,25)(H,23,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.529 g/mol  logS: -4.27304  SlogP: 2.07622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709346  Sterimol/B1: 2.00026  Sterimol/B2: 3.14231  Sterimol/B3: 4.87167
  Sterimol/B4: 9.61522  Sterimol/L: 19.2625 
 
 Surface and Volume Properties
  Accessible surface: 725.19  Positive charged surface: 431.102  Negative charged surface: 294.088  Volume: 401.875
  Hydrophobic surface: 557.821  Hydrophilic surface: 167.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.