MMsINC Database Search


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MMsINC code: MMs00115858

Type: Neutral
Formula: C₁₇H₁₅ClN₂OS

SMILES:

Clc1ccccc1C(=O)Nc1sc2c(CCCCC2)c1C#N

InChI:

InChI=1/C17H15ClN2OS/c18-14-8-5-4-7-12(14)16(21)20-17-13(10-19)11-6-2-1-3-9-15(11)22-17/h4-5,7-8H,1-3,6,9H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6513 kcal/mol

Physical Properties
Molecular Weight: 330.839 g/mol	logS: -6.00913	SlogP: 4.79432	Reactive groups: 0

Topological Properties
Globularity: 0.0202522	Sterimol/B1: 3.04517	Sterimol/B2: 3.14522	Sterimol/B3: 4.34382
Sterimol/B4: 6.29603	Sterimol/L: 16.7779

Surface and Volume Properties
Accessible surface: 542.923	Positive charged surface: 292.128	Negative charged surface: 250.795	Volume: 297.5
Hydrophobic surface: 453.55	Hydrophilic surface: 89.373

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.