MMsINC Database Search


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MMsINC code: MMs02670052

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₂S

SMILES:

Clc1ccccc1NC(=O)CCSc1oc2c(n1)cccc2

InChI:

InChI=1/C16H13ClN2O2S/c17-11-5-1-2-6-12(11)18-15(20)9-10-22-16-19-13-7-3-4-8-14(13)21-16/h1-8H,9-10H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6056 kcal/mol

Physical Properties
Molecular Weight: 332.811 g/mol	logS: -6.25067	SlogP: 4.6021	Reactive groups: 0

Topological Properties
Globularity: 0.0122421	Sterimol/B1: 2.87705	Sterimol/B2: 2.98183	Sterimol/B3: 3.77442
Sterimol/B4: 5.29364	Sterimol/L: 18.6457

Surface and Volume Properties
Accessible surface: 574.408	Positive charged surface: 285.085	Negative charged surface: 289.323	Volume: 291.5
Hydrophobic surface: 455.77	Hydrophilic surface: 118.638

Pharmacophoric Properties
Hydrogen bond donors: 1	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.