MMsINC Database Search


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MMsINC code: MMs02152452

Type: Neutral
Formula: C₁₉H₁₆Cl₂N₂O₄S

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1C(=O)NCCS(=O)(=O)c1ccccc1

InChI:

InChI=1/C19H16Cl2N2O4S/c1-12-16(18(23-27-12)17-14(20)8-5-9-15(17)21)19(24)22-10-11-28(25,26)13-6-3-2-4-7-13/h2-9H,10-11H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0392 kcal/mol

Physical Properties
Molecular Weight: 439.319 g/mol	logS: -6.28954	SlogP: 4.16052	Reactive groups: 0

Topological Properties
Globularity: 0.102848	Sterimol/B1: 2.18335	Sterimol/B2: 4.55718	Sterimol/B3: 4.83645
Sterimol/B4: 10.3182	Sterimol/L: 15.6428

Surface and Volume Properties
Accessible surface: 667.643	Positive charged surface: 288.324	Negative charged surface: 379.32	Volume: 366.375
Hydrophobic surface: 566.584	Hydrophilic surface: 101.059

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.