MMsINC Database Search


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MMsINC code: MMs02034486

Type: Neutral
Formula: C₁₃H₁₁ClN₂O₂S

SMILES:

Clc1ccccc1C(=O)Nc1sccc1C(=O)NC

InChI:

InChI=1/C13H11ClN2O2S/c1-15-11(17)9-6-7-19-13(9)16-12(18)8-4-2-3-5-10(8)14/h2-7H,1H3,(H,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3492 kcal/mol

Physical Properties
Molecular Weight: 294.762 g/mol	logS: -4.2003	SlogP: 3.0134	Reactive groups: 0

Topological Properties
Globularity: 0.00430602	Sterimol/B1: 1.969	Sterimol/B2: 2.3729	Sterimol/B3: 2.37708
Sterimol/B4: 7.93244	Sterimol/L: 14.1795

Surface and Volume Properties
Accessible surface: 498.648	Positive charged surface: 258.395	Negative charged surface: 240.253	Volume: 255.5
Hydrophobic surface: 433.976	Hydrophilic surface: 64.672

Pharmacophoric Properties
Hydrogen bond donors: 2	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.