MMsINC Database Search


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MMsINC code: MMs00750698

Type: Neutral
Formula: C₂₁H₁₅ClN₂O₂S

SMILES:

Clc1ccc(cc1NC(=O)c1cc(OC)ccc1)-c1sc2c(n1)cccc2

InChI:

InChI=1/C21H15ClN2O2S/c1-26-15-6-4-5-13(11-15)20(25)23-18-12-14(9-10-16(18)22)21-24-17-7-2-3-8-19(17)27-21/h2-12H,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.597 kcal/mol

Physical Properties
Molecular Weight: 394.882 g/mol	logS: -7.51031	SlogP: 5.8776	Reactive groups: 0

Topological Properties
Globularity: 0.0101281	Sterimol/B1: 2.06136	Sterimol/B2: 2.48593	Sterimol/B3: 3.2673
Sterimol/B4: 9.41534	Sterimol/L: 19.1113

Surface and Volume Properties
Accessible surface: 645.819	Positive charged surface: 336.788	Negative charged surface: 309.031	Volume: 352.5
Hydrophobic surface: 579.047	Hydrophilic surface: 66.772

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

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Ions/Tautomers related molecules: no related molecules available.