MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03759643

Type: Neutral
Formula: C₁₈H₁₅Cl₂NO₃S

SMILES:

Clc1cc(Cl)ccc1C(OC)c1ccn(S(=O)(=O)c2ccccc2)c1

InChI:

InChI=1/C18H15Cl2NO3S/c1-24-18(16-8-7-14(19)11-17(16)20)13-9-10-21(12-13)25(22,23)15-5-3-2-4-6-15/h2-12,18H,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5235 kcal/mol

Physical Properties
Molecular Weight: 396.294 g/mol	logS: -5.12174	SlogP: 4.8632	Reactive groups: 0

Topological Properties
Globularity: 0.129653	Sterimol/B1: 2.42308	Sterimol/B2: 4.09388	Sterimol/B3: 4.71577
Sterimol/B4: 7.86687	Sterimol/L: 17.1881

Surface and Volume Properties
Accessible surface: 606.862	Positive charged surface: 279.861	Negative charged surface: 327.002	Volume: 337
Hydrophobic surface: 527.35	Hydrophilic surface: 79.512

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.