MMsINC Database Search


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MMsINC code: MMs03637392

Type: Neutral
Formula: C₁₅H₁₂ClFN₂O₂S₂

SMILES:

Clc1sc(cc1)C(=O)\N=C/1\Sc2cc(F)ccc2N\1CCOC

InChI:

InChI=1/C15H12ClFN2O2S2/c1-21-7-6-19-10-3-2-9(17)8-12(10)23-15(19)18-14(20)11-4-5-13(16)22-11/h2-5,8H,6-7H2,1H3/b18-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.952 kcal/mol

Physical Properties
Molecular Weight: 370.856 g/mol	logS: -5.65129	SlogP: 4.2955	Reactive groups: 0

Topological Properties
Globularity: 0.143703	Sterimol/B1: 2.19215	Sterimol/B2: 3.78217	Sterimol/B3: 4.51639
Sterimol/B4: 8.91857	Sterimol/L: 14.3544

Surface and Volume Properties
Accessible surface: 554.521	Positive charged surface: 256.96	Negative charged surface: 297.561	Volume: 300.875
Hydrophobic surface: 461.675	Hydrophilic surface: 92.846

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.