MMsINC Database Search


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MMsINC code: MMs00072571

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₂S

SMILES:

Clc1cc(C(NC(=O)C)c2sccc2)c(O)c2ncccc12

InChI:

InChI=1/C16H13ClN2O2S/c1-9(20)19-14(13-5-3-7-22-13)11-8-12(17)10-4-2-6-18-15(10)16(11)21/h2-8,14,21H,1H3,(H,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5863 kcal/mol

Physical Properties
Molecular Weight: 332.811 g/mol	logS: -4.07382	SlogP: 3.9763	Reactive groups: 0

Topological Properties
Globularity: 0.151082	Sterimol/B1: 2.32931	Sterimol/B2: 3.15582	Sterimol/B3: 4.99819
Sterimol/B4: 8.55102	Sterimol/L: 14.202

Surface and Volume Properties
Accessible surface: 539.589	Positive charged surface: 263.89	Negative charged surface: 270.101	Volume: 291.125
Hydrophobic surface: 449.642	Hydrophilic surface: 89.947

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.