MMsINC Database Search


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MMsINC code: MMs02468557

Type: Neutral
Formula: C₁₆H₁₀ClN₃OS

SMILES:

Clc1ccc(N/C(/S)=C(\C#N)/c2oc3c(n2)cccc3)cc1

InChI:

InChI=1/C16H10ClN3OS/c17-10-5-7-11(8-6-10)19-16(22)12(9-18)15-20-13-3-1-2-4-14(13)21-15/h1-8,19,22H/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9466 kcal/mol

Physical Properties
Molecular Weight: 327.795 g/mol	logS: -6.14811	SlogP: 4.71528	Reactive groups: 0

Topological Properties
Globularity: 0.0682238	Sterimol/B1: 3.20793	Sterimol/B2: 3.57843	Sterimol/B3: 3.73251
Sterimol/B4: 7.6468	Sterimol/L: 15.1914

Surface and Volume Properties
Accessible surface: 539.36	Positive charged surface: 237.201	Negative charged surface: 302.159	Volume: 285.125
Hydrophobic surface: 380.463	Hydrophilic surface: 158.897

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.