MMsINC Database Search


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MMsINC code: MMs01051948

Type: Neutral
Formula: C₁₆H₁₅ClN₂OS

SMILES:

Clc1cc(NC(=O)N2CCSc3c2cccc3)c(cc1)C

InChI:

InChI=1/C16H15ClN2OS/c1-11-6-7-12(17)10-13(11)18-16(20)19-8-9-21-15-5-3-2-4-14(15)19/h2-7,10H,8-9H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.025 kcal/mol

Physical Properties
Molecular Weight: 318.828 g/mol	logS: -5.21106	SlogP: 4.79262	Reactive groups: 0

Topological Properties
Globularity: 0.0472366	Sterimol/B1: 2.55775	Sterimol/B2: 3.2908	Sterimol/B3: 4.23358
Sterimol/B4: 7.66451	Sterimol/L: 14.3795

Surface and Volume Properties
Accessible surface: 526.598	Positive charged surface: 273.244	Negative charged surface: 253.354	Volume: 284.875
Hydrophobic surface: 469.086	Hydrophilic surface: 57.512

Pharmacophoric Properties
Hydrogen bond donors: 1	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.