MMsINC Database Search


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MMsINC code: MMs02586732

Type: Neutral
Formula: C₁₄H₉NO₃S

SMILES:

S1\C(=C\c2oc(cc2)-c2ccccc2)\C(=O)NC1=O

InChI:

InChI=1/C14H9NO3S/c16-13-12(19-14(17)15-13)8-10-6-7-11(18-10)9-4-2-1-3-5-9/h1-8H,(H,15,16,17)/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.723 kcal/mol

Physical Properties
Molecular Weight: 271.296 g/mol	logS: -5.23741	SlogP: 3.2705	Reactive groups: 0

Topological Properties
Globularity: 0.0031821	Sterimol/B1: 2.29019	Sterimol/B2: 2.4996	Sterimol/B3: 3.10186
Sterimol/B4: 6.85349	Sterimol/L: 14.4829

Surface and Volume Properties
Accessible surface: 462.278	Positive charged surface: 224.609	Negative charged surface: 237.67	Volume: 237.875
Hydrophobic surface: 303.367	Hydrophilic surface: 158.911

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.