MMsINC Database Search


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MMsINC code: MMs03635444

Type: Neutral
Formula: C₁₆H₁₅N₃OS

SMILES:

S=C1OC(c2cc(ccc2N1)-c1n(C)c(cc1)C#N)(C)C

InChI:

InChI=1/C16H15N3OS/c1-16(2)12-8-10(4-6-13(12)18-15(21)20-16)14-7-5-11(9-17)19(14)3/h4-8H,1-3H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1658 kcal/mol

Physical Properties
Molecular Weight: 297.382 g/mol	logS: -4.91183	SlogP: 4.19658	Reactive groups: 0

Topological Properties
Globularity: 0.0581821	Sterimol/B1: 2.1611	Sterimol/B2: 2.54147	Sterimol/B3: 4.09493
Sterimol/B4: 6.92449	Sterimol/L: 16.7122

Surface and Volume Properties
Accessible surface: 515.55	Positive charged surface: 266.173	Negative charged surface: 249.377	Volume: 281.875
Hydrophobic surface: 291.858	Hydrophilic surface: 223.692

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.