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IBS-ZINC06623696

 MMsINC code: MMs01957562
Type: Neutral
Formula: C20H27N3O4S
SMILES:   S1CC(N2C1c1c(cccc1)C2=O)C(=O)NC(C(CC)C)C(=O)NC(CO)C
InChI:   InChI=1/C20H27N3O4S/c1-4-11(2)16(18(26)21-12(3)9-24)22-17(25)15-10-28-20-14-8-6-5-7-13(14)19(27)23(15)20/h5-8,11-12,15-16,20,24H,4,9-10H2,1-3H3,(H,21,26)(H,22,25)/t11-,12+,15+,16+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.519 g/mol  logS: -4.28465  SlogP: 1.3798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781199  Sterimol/B1: 1.9907  Sterimol/B2: 3.32079  Sterimol/B3: 5.21518
  Sterimol/B4: 8.79563  Sterimol/L: 18.7902 
 
 Surface and Volume Properties
  Accessible surface: 675.691  Positive charged surface: 434.121  Negative charged surface: 241.57  Volume: 382
  Hydrophobic surface: 446.185  Hydrophilic surface: 229.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.