MMsINC Database Search


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MMsINC code: MMs02061488

Type: Neutral
Formula: C₁₃H₁₁ClN₂O₂S

SMILES:

Clc1cc(NC(=O)C(=O)NCc2sccc2)ccc1

InChI:

InChI=1/C13H11ClN2O2S/c14-9-3-1-4-10(7-9)16-13(18)12(17)15-8-11-5-2-6-19-11/h1-7H,8H2,(H,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.352 kcal/mol

Physical Properties
Molecular Weight: 294.762 g/mol	logS: -4.0684	SlogP: 2.9228	Reactive groups: 0

Topological Properties
Globularity: 0.032988	Sterimol/B1: 3.42624	Sterimol/B2: 3.73649	Sterimol/B3: 3.78036
Sterimol/B4: 5.78236	Sterimol/L: 16.1497

Surface and Volume Properties
Accessible surface: 521.206	Positive charged surface: 235.266	Negative charged surface: 285.94	Volume: 252.5
Hydrophobic surface: 417.665	Hydrophilic surface: 103.541

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.