MMsINC Database Search


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MMsINC code: MMs00489369

Type: Neutral
Formula: C₁₀H₉NO₃S

SMILES:

s1c2cc(OC)ccc2nc1C(OC)=O

InChI:

InChI=1/C10H9NO3S/c1-13-6-3-4-7-8(5-6)15-9(11-7)10(12)14-2/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1214 kcal/mol

Physical Properties
Molecular Weight: 223.252 g/mol	logS: -2.33392	SlogP: 2.0915	Reactive groups: 0

Topological Properties
Globularity: 0.00906663	Sterimol/B1: 2.37454	Sterimol/B2: 2.37586	Sterimol/B3: 3.57014
Sterimol/B4: 4.44077	Sterimol/L: 15.0737

Surface and Volume Properties
Accessible surface: 425.889	Positive charged surface: 276.133	Negative charged surface: 149.756	Volume: 196
Hydrophobic surface: 335.635	Hydrophilic surface: 90.254

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.