MMsINC Database Search


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MMsINC code: MMs01320812

Type: Neutral
Formula: C₁₇H₁₈N₄OS

SMILES:

S=C(Nc1ccc(OC)cc1)N(Cc1cccnc1)CCC#N

InChI:

InChI=1/C17H18N4OS/c1-22-16-7-5-15(6-8-16)20-17(23)21(11-3-9-18)13-14-4-2-10-19-12-14/h2,4-8,10,12H,3,11,13H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.89 kcal/mol

Physical Properties
Molecular Weight: 326.424 g/mol	logS: -3.59521	SlogP: 3.46928	Reactive groups: 0

Topological Properties
Globularity: 0.0972108	Sterimol/B1: 2.98161	Sterimol/B2: 4.56504	Sterimol/B3: 4.61826
Sterimol/B4: 7.92534	Sterimol/L: 16.4088

Surface and Volume Properties
Accessible surface: 585.295	Positive charged surface: 386.594	Negative charged surface: 198.701	Volume: 316.75
Hydrophobic surface: 428.566	Hydrophilic surface: 156.729

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.