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MMsINC code: MMs00509487

Type: Ionized
Formula: C₁₈H₁₈NO₅S-

SMILES:

S(=O)(=O)(N1Cc2c(CC1C(=O)[O-])cccc2)c1ccc(OCC)cc1

InChI:

InChI=1/C18H19NO5S/c1-2-24-15-7-9-16(10-8-15)25(22,23)19-12-14-6-4-3-5-13(14)11-17(19)18(20)21/h3-10,17H,2,11-12H2,1H3,(H,20,21)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6271 kcal/mol

Physical Properties
Molecular Weight: 360.41 g/mol	logS: -3.88409	SlogP: 1.21717	Reactive groups: 0

Topological Properties
Globularity: 0.212387	Sterimol/B1: 3.73068	Sterimol/B2: 5.06869	Sterimol/B3: 5.24317
Sterimol/B4: 6.17806	Sterimol/L: 14.4521

Surface and Volume Properties
Accessible surface: 553.255	Positive charged surface: 313.859	Negative charged surface: 239.396	Volume: 321.25
Hydrophobic surface: 390.181	Hydrophilic surface: 163.074

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs00509486
CHEMBLOCK-ZINC00938052