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MMsINC code: MMs01345667

Type: Ionized
Formula: C₁₈H₁₆NO₆S-

SMILES:

S(=O)(=O)(N1Cc2c(CC1C(=O)[O-])cccc2)c1cc2OCCOc2cc1

InChI:

InChI=1/C18H17NO6S/c20-18(21)15-9-12-3-1-2-4-13(12)11-19(15)26(22,23)14-5-6-16-17(10-14)25-8-7-24-16/h1-6,10,15H,7-9,11H2,(H,20,21)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1685 kcal/mol

Physical Properties
Molecular Weight: 374.393 g/mol	logS: -3.7561	SlogP: 0.58967	Reactive groups: 0

Topological Properties
Globularity: 0.273596	Sterimol/B1: 2.48331	Sterimol/B2: 2.90197	Sterimol/B3: 6.09212
Sterimol/B4: 9.0591	Sterimol/L: 12.3989

Surface and Volume Properties
Accessible surface: 538.471	Positive charged surface: 313.782	Negative charged surface: 224.689	Volume: 318.75
Hydrophobic surface: 383.343	Hydrophilic surface: 155.128

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01345666
ENAMINE-ZINC03276877