MMsINC Database Search


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MMsINC code: MMs02585374

Type: Neutral
Formula: C₂₀H₁₂ClFN₂O₂S

SMILES:

Clc1ccc(NC=2S\C(=C\c3oc(cc3)-c3ccc(F)cc3)\C(=O)N=2)cc1

InChI:

InChI=1/C20H12ClFN2O2S/c21-13-3-7-15(8-4-13)23-20-24-19(25)18(27-20)11-16-9-10-17(26-16)12-1-5-14(22)6-2-12/h1-11H,(H,23,24,25)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2595 kcal/mol

Physical Properties
Molecular Weight: 398.845 g/mol	logS: -8.18531	SlogP: 5.8215	Reactive groups: 0

Topological Properties
Globularity: 0.00201091	Sterimol/B1: 2.40833	Sterimol/B2: 2.42505	Sterimol/B3: 4.33197
Sterimol/B4: 7.47043	Sterimol/L: 17.4112

Surface and Volume Properties
Accessible surface: 623.224	Positive charged surface: 275.558	Negative charged surface: 347.667	Volume: 340.375
Hydrophobic surface: 518.082	Hydrophilic surface: 105.142

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.