MMsINC Database Search


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MMsINC code: MMs00961494

Type: Neutral
Formula: C₂₁H₁₇ClN₂O₂S

SMILES:

Clc1cc(N(C(=O)c2sc3nc4cc(OC)ccc4cc3c2)CC)ccc1

InChI:

InChI=1/C21H17ClN2O2S/c1-3-24(16-6-4-5-15(22)11-16)21(25)19-10-14-9-13-7-8-17(26-2)12-18(13)23-20(14)27-19/h4-12H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.91 kcal/mol

Physical Properties
Molecular Weight: 396.898 g/mol	logS: -7.36715	SlogP: 5.7782	Reactive groups: 0

Topological Properties
Globularity: 0.00998001	Sterimol/B1: 2.06268	Sterimol/B2: 2.50333	Sterimol/B3: 3.52807
Sterimol/B4: 6.41182	Sterimol/L: 20.9408

Surface and Volume Properties
Accessible surface: 622.007	Positive charged surface: 331.028	Negative charged surface: 280.898	Volume: 353.75
Hydrophobic surface: 537.718	Hydrophilic surface: 84.289

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.