MMsINC Database Search


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MMsINC code: MMs03227958

Type: Neutral
Formula: C₁₆H₁₅N₃OS

SMILES:

S(CCC#N)c1nc(ccn1)\C=C\c1ccc(OC)cc1

InChI:

InChI=1/C16H15N3OS/c1-20-15-7-4-13(5-8-15)3-6-14-9-11-18-16(19-14)21-12-2-10-17/h3-9,11H,2,12H2,1H3/b6-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0413 kcal/mol

Physical Properties
Molecular Weight: 297.382 g/mol	logS: -4.62075	SlogP: 3.66138	Reactive groups: 0

Topological Properties
Globularity: 0.00531969	Sterimol/B1: 2.37456	Sterimol/B2: 2.37804	Sterimol/B3: 4.59483
Sterimol/B4: 4.83279	Sterimol/L: 21.0575

Surface and Volume Properties
Accessible surface: 583.847	Positive charged surface: 369.608	Negative charged surface: 214.239	Volume: 290.625
Hydrophobic surface: 426.717	Hydrophilic surface: 157.13

Pharmacophoric Properties
Hydrogen bond donors: 0	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.