MMsINC Database Search


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MMsINC code: MMs02982531

Type: Neutral
Formula: C₁₈H₁₉ClFNO₄S

SMILES:

Clc1ccc(cc1)CN(S(=O)(=O)c1ccc(F)cc1)CCC(OCC)=O

InChI:

InChI=1/C18H19ClFNO4S/c1-2-25-18(22)11-12-21(13-14-3-5-15(19)6-4-14)26(23,24)17-9-7-16(20)8-10-17/h3-10H,2,11-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4981 kcal/mol

Physical Properties
Molecular Weight: 399.87 g/mol	logS: -4.71291	SlogP: 3.8896	Reactive groups: 1

Topological Properties
Globularity: 0.0768779	Sterimol/B1: 2.57767	Sterimol/B2: 3.36862	Sterimol/B3: 4.91273
Sterimol/B4: 9.64948	Sterimol/L: 16.6425

Surface and Volume Properties
Accessible surface: 631.266	Positive charged surface: 313.299	Negative charged surface: 317.967	Volume: 348.875
Hydrophobic surface: 517.376	Hydrophilic surface: 113.89

Pharmacophoric Properties
Hydrogen bond donors: 0	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.