MMsINC Database Search


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MMsINC code: MMs03464624

Type: Neutral
Formula: C₁₆H₁₇ClFNO₄S

SMILES:

Clc1cc(F)c(NC(=O)C=2SCCOC=2C)cc1C(OC(C)C)=O

InChI:

InChI=1/C16H17ClFNO4S/c1-8(2)23-16(21)10-6-13(12(18)7-11(10)17)19-15(20)14-9(3)22-4-5-24-14/h6-8H,4-5H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4284 kcal/mol

Physical Properties
Molecular Weight: 373.832 g/mol	logS: -5.45825	SlogP: 3.9777	Reactive groups: 0

Topological Properties
Globularity: 0.0717924	Sterimol/B1: 2.33189	Sterimol/B2: 2.91873	Sterimol/B3: 5.58381
Sterimol/B4: 8.12187	Sterimol/L: 15.2042

Surface and Volume Properties
Accessible surface: 604.219	Positive charged surface: 358.608	Negative charged surface: 245.612	Volume: 319.125
Hydrophobic surface: 476.499	Hydrophilic surface: 127.72

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.