MMsINC Database Search


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MMsINC code: MMs00648091

Type: Neutral
Formula: C₁₇H₁₄ClFN₂O₄S

SMILES:

Clc1cc(NC(=S)NC(=O)c2ccc(F)cc2)c(OC)cc1C(OC)=O

InChI:

InChI=1/C17H14ClFN2O4S/c1-24-14-7-11(16(23)25-2)12(18)8-13(14)20-17(26)21-15(22)9-3-5-10(19)6-4-9/h3-8H,1-2H3,(H2,20,21,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.856 kcal/mol

Physical Properties
Molecular Weight: 396.826 g/mol	logS: -6.27974	SlogP: 3.4011	Reactive groups: 0

Topological Properties
Globularity: 0.0196786	Sterimol/B1: 2.47443	Sterimol/B2: 2.702	Sterimol/B3: 3.57101
Sterimol/B4: 8.50786	Sterimol/L: 19.9785

Surface and Volume Properties
Accessible surface: 620.496	Positive charged surface: 357.99	Negative charged surface: 262.507	Volume: 327
Hydrophobic surface: 479.971	Hydrophilic surface: 140.525

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.