MMsINC Database Search


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MMsINC code: MMs03725023

Type: Neutral
Formula: C₁₄H₁₆N₂OS

SMILES:

S(Cc1cc(OC)ccc1)c1nc(cc(n1)C)C

InChI:

InChI=1/C14H16N2OS/c1-10-7-11(2)16-14(15-10)18-9-12-5-4-6-13(8-12)17-3/h4-8H,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6342 kcal/mol

Physical Properties
Molecular Weight: 260.361 g/mol	logS: -4.35594	SlogP: 3.66074	Reactive groups: 0

Topological Properties
Globularity: 0.0695595	Sterimol/B1: 2.09814	Sterimol/B2: 3.24168	Sterimol/B3: 4.8402
Sterimol/B4: 7.20351	Sterimol/L: 15.9587

Surface and Volume Properties
Accessible surface: 522.611	Positive charged surface: 341.418	Negative charged surface: 181.193	Volume: 258.25
Hydrophobic surface: 450.66	Hydrophilic surface: 71.951

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.