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MMsINC code: MMs02874304

Type: Neutral
Formula: C₁₈H₁₃NO₅S

SMILES:

S1\C(=C\c2oc(cc2)-c2ccc(cc2)C(O)=O)\C(=O)N(CC=C)C1=O

InChI:

InChI=1/C18H13NO5S/c1-2-9-19-16(20)15(25-18(19)23)10-13-7-8-14(24-13)11-3-5-12(6-4-11)17(21)22/h2-8,10H,1,9H2,(H,21,22)/b15-10-


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0406 kcal/mol

Physical Properties
Molecular Weight: 355.37 g/mol	logS: -5.59705	SlogP: 3.8671	Reactive groups: 0

Topological Properties
Globularity: 0.0158743	Sterimol/B1: 2.46442	Sterimol/B2: 3.17609	Sterimol/B3: 3.72019
Sterimol/B4: 7.76167	Sterimol/L: 18.5086

Surface and Volume Properties
Accessible surface: 591.555	Positive charged surface: 299.517	Negative charged surface: 292.038	Volume: 310.875
Hydrophobic surface: 333.773	Hydrophilic surface: 257.782

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02874306
PUBCHEM-ZINC02128228