MMsINC Database Search


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MMsINC code: MMs01581509

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₂S

SMILES:

Clc1cc(ccc1)C(=O)NNC(=O)CSc1ccccc1

InChI:

InChI=1/C15H13ClN2O2S/c16-12-6-4-5-11(9-12)15(20)18-17-14(19)10-21-13-7-2-1-3-8-13/h1-9H,10H2,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8479 kcal/mol

Physical Properties
Molecular Weight: 320.8 g/mol	logS: -5.36553	SlogP: 2.8933	Reactive groups: 0

Topological Properties
Globularity: 0.00184229	Sterimol/B1: 2.37291	Sterimol/B2: 2.37718	Sterimol/B3: 3.35345
Sterimol/B4: 5.66443	Sterimol/L: 18.9966

Surface and Volume Properties
Accessible surface: 564.51	Positive charged surface: 249.836	Negative charged surface: 314.674	Volume: 285
Hydrophobic surface: 428.015	Hydrophilic surface: 136.495

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.