MMsINC Database Search


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MMsINC code: MMs00089444

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₂S

SMILES:

Clc1cc(ccc1)C(=O)Nc1sc2cc(OCC)ccc2n1

InChI:

InChI=1/C16H13ClN2O2S/c1-2-21-12-6-7-13-14(9-12)22-16(18-13)19-15(20)10-4-3-5-11(17)8-10/h3-9H,2H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6572 kcal/mol

Physical Properties
Molecular Weight: 332.811 g/mol	logS: -5.7536	SlogP: 4.6007	Reactive groups: 0

Topological Properties
Globularity: 0.00347641	Sterimol/B1: 2.37572	Sterimol/B2: 2.37696	Sterimol/B3: 4.00079
Sterimol/B4: 4.4746	Sterimol/L: 19.529

Surface and Volume Properties
Accessible surface: 566.725	Positive charged surface: 282.053	Negative charged surface: 284.673	Volume: 292.125
Hydrophobic surface: 468.573	Hydrophilic surface: 98.152

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.