MMsINC Database Search


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MMsINC code: MMs01305528

Type: Neutral
Formula: C₁₅H₉NO₃S

SMILES:

S\1c2c(cccc2)C(=O)/C/1=N\OC(=O)c1ccccc1

InChI:

InChI=1/C15H9NO3S/c17-13-11-8-4-5-9-12(11)20-14(13)16-19-15(18)10-6-2-1-3-7-10/h1-9H/b16-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.031 kcal/mol

Physical Properties
Molecular Weight: 283.307 g/mol	logS: -4.94286	SlogP: 3.1455	Reactive groups: 0

Topological Properties
Globularity: 1.25517e-07	Sterimol/B1: 2.18112	Sterimol/B2: 2.18888	Sterimol/B3: 3.06989
Sterimol/B4: 5.68587	Sterimol/L: 16.7272

Surface and Volume Properties
Accessible surface: 494.008	Positive charged surface: 226.489	Negative charged surface: 267.518	Volume: 250.625
Hydrophobic surface: 352.706	Hydrophilic surface: 141.302

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