MMsINC Database Search


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MMsINC code: MMs01299184

Type: Neutral
Formula: C₁₅H₁₄N₂OS

SMILES:

s1c2cc(OCC)ccc2nc1-c1ccc(N)cc1

InChI:

InChI=1/C15H14N2OS/c1-2-18-12-7-8-13-14(9-12)19-15(17-13)10-3-5-11(16)6-4-10/h3-9H,2,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9292 kcal/mol

Physical Properties
Molecular Weight: 270.356 g/mol	logS: -4.85412	SlogP: 3.9442	Reactive groups: 0

Topological Properties
Globularity: 0.00426156	Sterimol/B1: 2.376	Sterimol/B2: 2.37641	Sterimol/B3: 3.52169
Sterimol/B4: 4.4015	Sterimol/L: 18.2906

Surface and Volume Properties
Accessible surface: 509.303	Positive charged surface: 307.268	Negative charged surface: 202.036	Volume: 258.75
Hydrophobic surface: 392.755	Hydrophilic surface: 116.548

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.