MMsINC Database Search


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MMsINC code: MMs03265266

Type: Neutral
Formula: C₁₄H₁₁NOS

SMILES:

s1c2cc(Oc3ccccc3)ccc2nc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9105 kcal/mol

Physical Properties
Molecular Weight: 241.314 g/mol	logS: -3.84499	SlogP: 4.39702	Reactive groups: 0

Topological Properties
Globularity: 0.057549	Sterimol/B1: 2.70279	Sterimol/B2: 3.11222	Sterimol/B3: 3.31643
Sterimol/B4: 5.44604	Sterimol/L: 14.9734

Surface and Volume Properties
Accessible surface: 457.066	Positive charged surface: 240.671	Negative charged surface: 216.396	Volume: 229.125
Hydrophobic surface: 436.03	Hydrophilic surface: 21.036

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.