MMsINC Database Search


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MMsINC code: MMs00886057

Type: Neutral
Formula: C₁₇H₁₄ClFN₂OS

SMILES:

Clc1cccc(F)c1C(=O)NCCSc1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H14ClFN2OS/c18-12-5-3-6-13(19)16(12)17(22)20-8-9-23-15-10-21-14-7-2-1-4-11(14)15/h1-7,10,21H,8-9H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2513 kcal/mol

Physical Properties
Molecular Weight: 348.829 g/mol	logS: -5.66592	SlogP: 4.4825	Reactive groups: 0

Topological Properties
Globularity: 0.03441	Sterimol/B1: 3.01716	Sterimol/B2: 3.88316	Sterimol/B3: 4.75379
Sterimol/B4: 5.42635	Sterimol/L: 19.2103

Surface and Volume Properties
Accessible surface: 591.167	Positive charged surface: 278.964	Negative charged surface: 306.36	Volume: 305
Hydrophobic surface: 473.562	Hydrophilic surface: 117.605

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.