MMsINC Database Search


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MMsINC code: MMs02296662

Type: Neutral
Formula: C₁₈H₁₅ClN₂OS

SMILES:

Clc1ccc(cc1)C(=O)c1sc(nc1-c1ccccc1)N(C)C

InChI:

InChI=1/C18H15ClN2OS/c1-21(2)18-20-15(12-6-4-3-5-7-12)17(23-18)16(22)13-8-10-14(19)11-9-13/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4546 kcal/mol

Physical Properties
Molecular Weight: 342.85 g/mol	logS: -6.13886	SlogP: 4.7605	Reactive groups: 0

Topological Properties
Globularity: 0.164993	Sterimol/B1: 3.77877	Sterimol/B2: 5.00879	Sterimol/B3: 5.47193
Sterimol/B4: 5.69911	Sterimol/L: 14.4225

Surface and Volume Properties
Accessible surface: 570.801	Positive charged surface: 317.635	Negative charged surface: 253.166	Volume: 314.5
Hydrophobic surface: 534.148	Hydrophilic surface: 36.653

Pharmacophoric Properties
Hydrogen bond donors: 0	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.