MMsINC Database Search


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MMsINC code: MMs00065926

Type: Neutral
Formula: C₁₅H₁₄N₂OS

SMILES:

s1cccc1C(=O)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H14N2OS/c18-15(14-6-3-9-19-14)16-8-7-11-10-17-13-5-2-1-4-12(11)13/h1-6,9-10,17H,7-8H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6549 kcal/mol

Physical Properties
Molecular Weight: 270.356 g/mol	logS: -3.45695	SlogP: 3.20187	Reactive groups: 0

Topological Properties
Globularity: 0.0498337	Sterimol/B1: 2.5483	Sterimol/B2: 3.29392	Sterimol/B3: 3.91125
Sterimol/B4: 6.80379	Sterimol/L: 16.4146

Surface and Volume Properties
Accessible surface: 512.252	Positive charged surface: 266.738	Negative charged surface: 240.795	Volume: 258.125
Hydrophobic surface: 418.309	Hydrophilic surface: 93.943

Pharmacophoric Properties
Hydrogen bond donors: 2	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.