MMsINC Database Search


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MMsINC code: MMs00653958

Type: Neutral
Formula: C₁₀H₁₀N₂O₃S

SMILES:

s1c2cc(OC)ccc2nc1NC(OC)=O

InChI:

InChI=1/C10H10N2O3S/c1-14-6-3-4-7-8(5-6)16-9(11-7)12-10(13)15-2/h3-5H,1-2H3,(H,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0462 kcal/mol

Physical Properties
Molecular Weight: 238.267 g/mol	logS: -3.00102	SlogP: 2.4832	Reactive groups: 0

Topological Properties
Globularity: 0.00780616	Sterimol/B1: 2.37395	Sterimol/B2: 2.3781	Sterimol/B3: 3.01663
Sterimol/B4: 5.19681	Sterimol/L: 16.2881

Surface and Volume Properties
Accessible surface: 444.135	Positive charged surface: 304.599	Negative charged surface: 139.536	Volume: 206.25
Hydrophobic surface: 337.597	Hydrophilic surface: 106.538

Pharmacophoric Properties
Hydrogen bond donors: 1	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.