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NCID-ZINC04962420

MMsINC code: MMs02419134

Type: Ionized
Formula: C19H26N3O6S-
SMILES:   S(CC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])CCCc1ccccc1
InChI:   InChI=1/C19H27N3O6S/c20-14(19(27)28)8-9-16(23)22-15(18(26)21-11-17(24)25)12-29-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,14-15H,4,7-12,20H2,(H,21,26)(H,22,23)(H,24,25)(H,27,28)/p-1/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=59.4445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.498 g/mol  logS: -3.22194  SlogP: -3.15613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527891  Sterimol/B1: 3.06526  Sterimol/B2: 4.28059  Sterimol/B3: 4.42456
  Sterimol/B4: 12.1275  Sterimol/L: 19.0895 
 
 Surface and Volume Properties
  Accessible surface: 761.936  Positive charged surface: 457.948  Negative charged surface: 303.989  Volume: 394.75
  Hydrophobic surface: 422.458  Hydrophilic surface: 339.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 1
  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: 0

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MMs02419133
NCID-ZINC04962420