MMsINC Database Search


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MMsINC code: MMs01326243

Type: Neutral
Formula: C₂₂H₁₅ClN₂OS

SMILES:

Clc1ccccc1Nc1sc(C(=O)c2ccccc2)c(n1)-c1ccccc1

InChI:

InChI=1/C22H15ClN2OS/c23-17-13-7-8-14-18(17)24-22-25-19(15-9-3-1-4-10-15)21(27-22)20(26)16-11-5-2-6-12-16/h1-14H,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.634 kcal/mol

Physical Properties
Molecular Weight: 390.894 g/mol	logS: -7.83177	SlogP: 6.4381	Reactive groups: 0

Topological Properties
Globularity: 0.131802	Sterimol/B1: 2.15058	Sterimol/B2: 4.21745	Sterimol/B3: 4.73048
Sterimol/B4: 8.84016	Sterimol/L: 15.3893

Surface and Volume Properties
Accessible surface: 633.428	Positive charged surface: 300.963	Negative charged surface: 332.465	Volume: 356.625
Hydrophobic surface: 574.247	Hydrophilic surface: 59.181

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.