MMsINC Database Search


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MMsINC code: MMs03743735

Type: Neutral
Formula: C₂₁H₁₁Cl₂N₃O₂S

SMILES:

Clc1ccc(NC(=O)c2sc3c(cccc3)c2Cl)cc1-c1oc2cccnc2n1

InChI:

InChI=1/C21H11Cl2N3O2S/c22-14-8-7-11(10-13(14)21-26-19-15(28-21)5-3-9-24-19)25-20(27)18-17(23)12-4-1-2-6-16(12)29-18/h1-10H,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1716 kcal/mol

Physical Properties
Molecular Weight: 440.31 g/mol	logS: -10.2439	SlogP: 6.6636	Reactive groups: 0

Topological Properties
Globularity: 0.0118592	Sterimol/B1: 3.13693	Sterimol/B2: 3.31888	Sterimol/B3: 3.81389
Sterimol/B4: 8.31955	Sterimol/L: 19.6646

Surface and Volume Properties
Accessible surface: 655.367	Positive charged surface: 301.968	Negative charged surface: 347.45	Volume: 363.25
Hydrophobic surface: 568.685	Hydrophilic surface: 86.682

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: 0

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Ions/Tautomers related molecules: no related molecules available.