MMsINC Database Search


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MMsINC code: MMs01735015

Type: Tautomer
Formula: C₁₅H₁₀N₂S

SMILES:

S1c2c(-n3cc(nc13)-c1ccccc1)cccc2

InChI:

InChI=1/C15H10N2S/c1-2-6-11(7-3-1)12-10-17-13-8-4-5-9-14(13)18-15(17)16-12/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.717 kcal/mol

Physical Properties
Molecular Weight: 250.325 g/mol	logS: -5.30794	SlogP: 4.0039	Reactive groups: 0

Topological Properties
Globularity: 1.19039e-07	Sterimol/B1: 2.18371	Sterimol/B2: 2.18629	Sterimol/B3: 3.53883
Sterimol/B4: 5.1421	Sterimol/L: 15.6089

Surface and Volume Properties
Accessible surface: 461.016	Positive charged surface: 212.569	Negative charged surface: 248.447	Volume: 238.875
Hydrophobic surface: 418.787	Hydrophilic surface: 42.229

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

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Parent related molecule:

MMs01735014
IBS-ZINC00344452