MMsINC Database Search


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MMsINC code: MMs02938303

Type: Neutral
Formula: C₁₇H₁₇Cl₂NO₅S

SMILES:

Clc1cc(Cl)ccc1CNS(=O)(=O)c1cc(C)c(OCC(OC)=O)cc1

InChI:

InChI=1/C17H17Cl2NO5S/c1-11-7-14(5-6-16(11)25-10-17(21)24-2)26(22,23)20-9-12-3-4-13(18)8-15(12)19/h3-8,20H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2182 kcal/mol

Physical Properties
Molecular Weight: 418.297 g/mol	logS: -5.07836	SlogP: 3.59852	Reactive groups: 1

Topological Properties
Globularity: 0.0807972	Sterimol/B1: 2.23861	Sterimol/B2: 3.05345	Sterimol/B3: 6.29146
Sterimol/B4: 6.91574	Sterimol/L: 19.7556

Surface and Volume Properties
Accessible surface: 656.378	Positive charged surface: 335.091	Negative charged surface: 321.287	Volume: 349.125
Hydrophobic surface: 529.335	Hydrophilic surface: 127.043

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.