MMsINC Database Search


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MMsINC code: MMs00086382

Type: Tautomer
Formula: C₁₆H₁₅N₃OS

SMILES:

S(CC(=O)Nc1ccccc1)c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C16H15N3OS/c1-11-7-8-13-14(9-11)19-16(18-13)21-10-15(20)17-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6415 kcal/mol

Physical Properties
Molecular Weight: 297.382 g/mol	logS: -5.89807	SlogP: 3.60212	Reactive groups: 0

Topological Properties
Globularity: 0.00926561	Sterimol/B1: 2.25678	Sterimol/B2: 2.41423	Sterimol/B3: 2.84128
Sterimol/B4: 6.23059	Sterimol/L: 18.9453

Surface and Volume Properties
Accessible surface: 556.28	Positive charged surface: 322.392	Negative charged surface: 233.888	Volume: 280.75
Hydrophobic surface: 424.885	Hydrophilic surface: 131.395

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs00086381
ASINEX-ZINC00181609