MMsINC Database Search


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MMsINC code: MMs00515920

Type: Neutral
Formula: C₁₇H₁₆Cl₂N₂O₂S

SMILES:

Clc1ccc(Cl)cc1S(=O)(=O)NCCc1c2c([nH]c1C)cccc2

InChI:

InChI=1/C17H16Cl2N2O2S/c1-11-13(14-4-2-3-5-16(14)21-11)8-9-20-24(22,23)17-10-12(18)6-7-15(17)19/h2-7,10,20-21H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4435 kcal/mol

Physical Properties
Molecular Weight: 383.299 g/mol	logS: -5.1241	SlogP: 4.30409	Reactive groups: 0

Topological Properties
Globularity: 0.115065	Sterimol/B1: 2.11315	Sterimol/B2: 3.0419	Sterimol/B3: 4.44482
Sterimol/B4: 8.23954	Sterimol/L: 15.4861

Surface and Volume Properties
Accessible surface: 586.902	Positive charged surface: 263.639	Negative charged surface: 319.966	Volume: 324.875
Hydrophobic surface: 478.673	Hydrophilic surface: 108.229

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.