MMsINC Database Search


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MMsINC code: MMs00762392

Type: Neutral
Formula: C₁₅H₁₁NOS

SMILES:

s1cccc1\C=C\c1nc2c(cc1)cccc2O

InChI:

InChI=1/C15H11NOS/c17-14-5-1-3-11-6-7-12(16-15(11)14)8-9-13-4-2-10-18-13/h1-10,17H/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0373 kcal/mol

Physical Properties
Molecular Weight: 253.325 g/mol	logS: -3.81834	SlogP: 4.1723	Reactive groups: 0

Topological Properties
Globularity: 0.00157646	Sterimol/B1: 2.13269	Sterimol/B2: 2.27947	Sterimol/B3: 4.00587
Sterimol/B4: 5.08209	Sterimol/L: 15.8555

Surface and Volume Properties
Accessible surface: 486.129	Positive charged surface: 229.409	Negative charged surface: 251.184	Volume: 241.25
Hydrophobic surface: 420.051	Hydrophilic surface: 66.078

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.