MMsINC Database Search


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MMsINC code: MMs02098904

Type: Tautomer
Formula: C₁₇H₁₆N₂S

SMILES:

S(Cc1ccccc1C)c1nccn1-c1ccccc1

InChI:

InChI=1/C17H16N2S/c1-14-7-5-6-8-15(14)13-20-17-18-11-12-19(17)16-9-3-2-4-10-16/h2-12H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4276 kcal/mol

Physical Properties
Molecular Weight: 280.395 g/mol	logS: -5.57193	SlogP: 4.73942	Reactive groups: 0

Topological Properties
Globularity: 0.133701	Sterimol/B1: 2.17642	Sterimol/B2: 5.249	Sterimol/B3: 5.61608
Sterimol/B4: 6.34602	Sterimol/L: 14.5715

Surface and Volume Properties
Accessible surface: 530.575	Positive charged surface: 309.99	Negative charged surface: 220.585	Volume: 282
Hydrophobic surface: 476.908	Hydrophilic surface: 53.667

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:

MMs02098903
KEYORGANICS-ZINC01389935