MMsINC Database Search


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MMsINC code: MMs01013312

Type: Neutral
Formula: C₁₆H₁₃ClFNO₂S

SMILES:

Clc1cc(F)ccc1Cn1c2cc(sc2cc1C(OC)=O)C

InChI:

InChI=1/C16H13ClFNO2S/c1-9-5-13-15(22-9)7-14(16(20)21-2)19(13)8-10-3-4-11(18)6-12(10)17/h3-7H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6244 kcal/mol

Physical Properties
Molecular Weight: 337.802 g/mol	logS: -4.83655	SlogP: 4.90502	Reactive groups: 0

Topological Properties
Globularity: 0.109076	Sterimol/B1: 3.38758	Sterimol/B2: 3.69941	Sterimol/B3: 4.63842
Sterimol/B4: 6.60178	Sterimol/L: 13.3994

Surface and Volume Properties
Accessible surface: 517.405	Positive charged surface: 255.989	Negative charged surface: 261.416	Volume: 289.5
Hydrophobic surface: 469.487	Hydrophilic surface: 47.918

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.