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MMsINC code: MMs01917412

Type: Ionized
Formula: C₁₈H₁₁NO₆S₂-2

SMILES:

S1\C(=C\c2oc(cc2)-c2ccc(cc2C)C(=O)[O-])\C(=O)N(CC(=O)[O-])C1
=S

InChI:

InChI=1/C18H13NO6S2/c1-9-6-10(17(23)24)2-4-12(9)13-5-3-11(25-13)7-14-16(22)19(8-15(20)21)18(26)27-14/h2-7H,8H2,1H3,(H,20,21)(H,23,24)/p-2/b14-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1095 kcal/mol

Physical Properties
Molecular Weight: 401.419 g/mol	logS: -7.34476	SlogP: 0.56962	Reactive groups: 0

Topological Properties
Globularity: 0.0701788	Sterimol/B1: 3.55926	Sterimol/B2: 3.66664	Sterimol/B3: 4.27221
Sterimol/B4: 6.32529	Sterimol/L: 18.414

Surface and Volume Properties
Accessible surface: 607.008	Positive charged surface: 240.559	Negative charged surface: 366.449	Volume: 333.625
Hydrophobic surface: 302.812	Hydrophilic surface: 304.196

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

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:

MMs01917411
IBS-ZINC05047175