MMsINC Database Search


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MMsINC code: MMs02218712

Type: Neutral
Formula: C₁₆H₁₈ClNO₄S

SMILES:

Clc1ccc(NC(=O)C=2SCCOC=2C)cc1C(OC(C)C)=O

InChI:

InChI=1/C16H18ClNO4S/c1-9(2)22-16(20)12-8-11(4-5-13(12)17)18-15(19)14-10(3)21-6-7-23-14/h4-5,8-9H,6-7H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7948 kcal/mol

Physical Properties
Molecular Weight: 355.842 g/mol	logS: -5.16327	SlogP: 3.8386	Reactive groups: 0

Topological Properties
Globularity: 0.0700223	Sterimol/B1: 2.30863	Sterimol/B2: 3.33524	Sterimol/B3: 5.36594
Sterimol/B4: 8.02851	Sterimol/L: 15.5397

Surface and Volume Properties
Accessible surface: 597.181	Positive charged surface: 368.234	Negative charged surface: 228.948	Volume: 315.125
Hydrophobic surface: 468.66	Hydrophilic surface: 128.521

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.