MMsINC Database Search


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MMsINC code: MMs02895889

Type: Neutral
Formula: C₁₃H₁₁ClN₂O₂S

SMILES:

Clc1ccc(NC(=S)NC(=O)c2ccoc2C)cc1

InChI:

InChI=1/C13H11ClN2O2S/c1-8-11(6-7-18-8)12(17)16-13(19)15-10-4-2-9(14)3-5-10/h2-7H,1H3,(H2,15,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6075 kcal/mol

Physical Properties
Molecular Weight: 294.762 g/mol	logS: -5.46469	SlogP: 3.36822	Reactive groups: 0

Topological Properties
Globularity: 0.0230999	Sterimol/B1: 1.99858	Sterimol/B2: 2.56316	Sterimol/B3: 3.2747
Sterimol/B4: 5.90673	Sterimol/L: 16.2243

Surface and Volume Properties
Accessible surface: 503.086	Positive charged surface: 219.617	Negative charged surface: 283.469	Volume: 254.375
Hydrophobic surface: 387.791	Hydrophilic surface: 115.295

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.