MMsINC Database Search


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MMsINC code: MMs03759543

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3743 kcal/mol

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

Topological Properties
Globularity: 0.152002	Sterimol/B1: 2.93161	Sterimol/B2: 3.86748	Sterimol/B3: 4.33714
Sterimol/B4: 8.83179	Sterimol/L: 13.7748

Surface and Volume Properties
Accessible surface: 606.29	Positive charged surface: 273.285	Negative charged surface: 333.006	Volume: 336.375
Hydrophobic surface: 519.725	Hydrophilic surface: 86.565

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

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Ions/Tautomers related molecules: no related molecules available.