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NCID-ZINC03870222

MMsINC code: MMs02381315

Type: Ionized
Formula: C13H20N3O8S-
SMILES:   S(C(=O)C(O)C)CC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]
InChI:   InChI=1/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/p-1/t6-,7-,8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=44.5343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.382 g/mol  logS: -1.70278  SlogP: -5.8815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710019  Sterimol/B1: 2.46065  Sterimol/B2: 2.60001  Sterimol/B3: 4.29985
  Sterimol/B4: 10.5339  Sterimol/L: 17.1589 
 
 Surface and Volume Properties
  Accessible surface: 639.246  Positive charged surface: 368.726  Negative charged surface: 270.52  Volume: 319.25
  Hydrophobic surface: 213.26  Hydrophilic surface: 425.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 4  Basic groups: 1
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0

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Parent related molecule:


MMs02381314
NCID-ZINC03870222