MMsINC Database Search


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MMsINC code: MMs02670054

Type: Neutral
Formula: C₁₈H₁₅ClN₂OS

SMILES:

Clc1ccc(NC(=O)CCSc2c3ncccc3ccc2)cc1

InChI:

InChI=1/C18H15ClN2OS/c19-14-6-8-15(9-7-14)21-17(22)10-12-23-16-5-1-3-13-4-2-11-20-18(13)16/h1-9,11H,10,12H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9553 kcal/mol

Physical Properties
Molecular Weight: 342.85 g/mol	logS: -5.60746	SlogP: 5.0091	Reactive groups: 0

Topological Properties
Globularity: 0.0101638	Sterimol/B1: 2.48859	Sterimol/B2: 2.51114	Sterimol/B3: 2.93835
Sterimol/B4: 6.75989	Sterimol/L: 20.1105

Surface and Volume Properties
Accessible surface: 593.858	Positive charged surface: 314.144	Negative charged surface: 274.179	Volume: 312.625
Hydrophobic surface: 506.781	Hydrophilic surface: 87.077

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.