MMsINC Database Search


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MMsINC code: MMs02072755

Type: Neutral
Formula: C₂₁H₁₈ClN₃O₂S

SMILES:

Clc1cc(NC(=O)CC=2n3cc(nc3SC=2)-c2ccc(OC)cc2)ccc1C

InChI:

InChI=1/C21H18ClN3O2S/c1-13-3-6-15(9-18(13)22)23-20(26)10-16-12-28-21-24-19(11-25(16)21)14-4-7-17(27-2)8-5-14/h3-9,11-12H,10H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.2 kcal/mol

Physical Properties
Molecular Weight: 411.913 g/mol	logS: -6.61617	SlogP: 5.45342	Reactive groups: 0

Topological Properties
Globularity: 0.0620444	Sterimol/B1: 2.39205	Sterimol/B2: 2.64968	Sterimol/B3: 4.58392
Sterimol/B4: 10.2165	Sterimol/L: 18.4756

Surface and Volume Properties
Accessible surface: 677.985	Positive charged surface: 367.687	Negative charged surface: 310.298	Volume: 372.125
Hydrophobic surface: 595.108	Hydrophilic surface: 82.877

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.