MMsINC Database Search


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MMsINC code: MMs01909905

Type: Neutral
Formula: C₁₀H₁₀N₂O₂S

SMILES:

s1c2cc(OC)ccc2nc1/C(=N\O)/C

InChI:

InChI=1/C10H10N2O2S/c1-6(12-13)10-11-8-4-3-7(14-2)5-9(8)15-10/h3-5,13H,1-2H3/b12-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6941 kcal/mol

Physical Properties
Molecular Weight: 222.268 g/mol	logS: -2.07968	SlogP: 2.5031	Reactive groups: 0

Topological Properties
Globularity: 0.0092987	Sterimol/B1: 2.37527	Sterimol/B2: 2.51213	Sterimol/B3: 2.59467
Sterimol/B4: 5.24983	Sterimol/L: 14.9593

Surface and Volume Properties
Accessible surface: 421.893	Positive charged surface: 262.751	Negative charged surface: 159.142	Volume: 199.625
Hydrophobic surface: 312.26	Hydrophilic surface: 109.633

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