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MMsINC code: MMs01345666

Type: Neutral
Formula: C₁₈H₁₇NO₆S

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)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4887 kcal/mol

Physical Properties
Molecular Weight: 375.401 g/mol	logS: -3.49565	SlogP: 1.92437	Reactive groups: 0

Topological Properties
Globularity: 0.264278	Sterimol/B1: 2.56213	Sterimol/B2: 2.98795	Sterimol/B3: 6.18951
Sterimol/B4: 8.95049	Sterimol/L: 13.1205

Surface and Volume Properties
Accessible surface: 559.718	Positive charged surface: 348.387	Negative charged surface: 211.332	Volume: 316.25
Hydrophobic surface: 419.123	Hydrophilic surface: 140.595

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01345667
ENAMINE-ZINC03276877