MMsINC Database Search


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MMsINC code: MMs00979441

Type: Neutral
Formula: C₁₉H₁₂Cl₂N₂O₂S

SMILES:

Clc1cc(NC(=O)c2sc-3c(c2)C(=O)N(c2cc(Cl)ccc2-3)C)ccc1

InChI:

InChI=1/C19H12Cl2N2O2S/c1-23-15-8-11(21)5-6-13(15)17-14(19(23)25)9-16(26-17)18(24)22-12-4-2-3-10(20)7-12/h2-9H,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.213 kcal/mol

Physical Properties
Molecular Weight: 403.289 g/mol	logS: -7.2438	SlogP: 5.5642	Reactive groups: 0

Topological Properties
Globularity: 0.0118011	Sterimol/B1: 2.52475	Sterimol/B2: 2.59088	Sterimol/B3: 3.70421
Sterimol/B4: 7.52539	Sterimol/L: 18.9584

Surface and Volume Properties
Accessible surface: 612.847	Positive charged surface: 252.999	Negative charged surface: 359.849	Volume: 333.375
Hydrophobic surface: 534.465	Hydrophilic surface: 78.382

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.