MMsINC Database Search


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MMsINC code: MMs02300075

Type: Neutral
Formula: C₁₄H₁₁NOS

SMILES:

s1c2c(nc1-c1ccc(O)cc1)c(ccc2)C

InChI:

InChI=1/C14H11NOS/c1-9-3-2-4-12-13(9)15-14(17-12)10-5-7-11(16)8-6-10/h2-8,16H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2056 kcal/mol

Physical Properties
Molecular Weight: 241.314 g/mol	logS: -4.55417	SlogP: 3.97732	Reactive groups: 0

Topological Properties
Globularity: 0.00638153	Sterimol/B1: 1.969	Sterimol/B2: 2.16126	Sterimol/B3: 2.51459
Sterimol/B4: 6.82527	Sterimol/L: 14.4937

Surface and Volume Properties
Accessible surface: 450.854	Positive charged surface: 244.278	Negative charged surface: 206.575	Volume: 228.125
Hydrophobic surface: 379.81	Hydrophilic surface: 71.044

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.