MMsINC Database Search


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MMsINC code: MMs03650123

Type: Neutral
Formula: C₁₇H₁₂ClN₃OS

SMILES:

Clc1ccc(cc1)C(=O)NC(=S)Nc1c2ncccc2ccc1

InChI:

InChI=1/C17H12ClN3OS/c18-13-8-6-12(7-9-13)16(22)21-17(23)20-14-5-1-3-11-4-2-10-19-15(11)14/h1-10H,(H2,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.752 kcal/mol

Physical Properties
Molecular Weight: 341.822 g/mol	logS: -6.14119	SlogP: 4.015	Reactive groups: 0

Topological Properties
Globularity: 0.0236804	Sterimol/B1: 2.17903	Sterimol/B2: 2.53495	Sterimol/B3: 3.88551
Sterimol/B4: 7.30972	Sterimol/L: 18.2027

Surface and Volume Properties
Accessible surface: 557.419	Positive charged surface: 272.594	Negative charged surface: 279.644	Volume: 299
Hydrophobic surface: 438.211	Hydrophilic surface: 119.208

Pharmacophoric Properties
Hydrogen bond donors: 2	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.