MMsINC Database Search


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MMsINC code: MMs02556681

Type: Neutral
Formula: C₁₉H₁₄ClN₃OS

SMILES:

Clc1ccc(cc1)\C=C(/C(=O)Nc1sc2c(CCCC2)c1C#N)\C#N

InChI:

InChI=1/C19H14ClN3OS/c20-14-7-5-12(6-8-14)9-13(10-21)18(24)23-19-16(11-22)15-3-1-2-4-17(15)25-19/h5-9H,1-4H2,(H,23,24)/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7161 kcal/mol

Physical Properties
Molecular Weight: 367.86 g/mol	logS: -6.38669	SlogP: 4.69761	Reactive groups: 0

Topological Properties
Globularity: 0.0403816	Sterimol/B1: 2.39906	Sterimol/B2: 4.12979	Sterimol/B3: 5.83049
Sterimol/B4: 7.189	Sterimol/L: 15.1664

Surface and Volume Properties
Accessible surface: 597.755	Positive charged surface: 315.004	Negative charged surface: 282.751	Volume: 330.25
Hydrophobic surface: 444.723	Hydrophilic surface: 153.032

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.