MMsINC Database Search


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MMsINC code: MMs02098948

Type: Tautomer
Formula: C₁₈H₁₈N₂S

SMILES:

S(Cc1ccc(cc1)CC)c1nccn1-c1ccccc1

InChI:

InChI=1/C18H18N2S/c1-2-15-8-10-16(11-9-15)14-21-18-19-12-13-20(18)17-6-4-3-5-7-17/h3-13H,2,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2671 kcal/mol

Physical Properties
Molecular Weight: 294.422 g/mol	logS: -6.08715	SlogP: 4.99337	Reactive groups: 0

Topological Properties
Globularity: 0.0581599	Sterimol/B1: 3.5893	Sterimol/B2: 3.73625	Sterimol/B3: 5.08091
Sterimol/B4: 6.01813	Sterimol/L: 16.9104

Surface and Volume Properties
Accessible surface: 571.361	Positive charged surface: 351.606	Negative charged surface: 219.755	Volume: 301.125
Hydrophobic surface: 492.371	Hydrophilic surface: 78.99

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

search links for this molecule:

Parent related molecule:

MMs02098947
KEYORGANICS-ZINC01389979