MMsINC Database Search


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MMsINC code: MMs00510119

Type: Neutral
Formula: C₁₅H₁₁Cl₂NO₃S

SMILES:

Clc1cc(S(=O)(=O)CCc2oc3c(n2)cccc3)ccc1Cl

InChI:

InChI=1/C15H11Cl2NO3S/c16-11-6-5-10(9-12(11)17)22(19,20)8-7-15-18-13-3-1-2-4-14(13)21-15/h1-6,9H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5709 kcal/mol

Physical Properties
Molecular Weight: 356.229 g/mol	logS: -5.28535	SlogP: 4.15097	Reactive groups: 0

Topological Properties
Globularity: 0.102596	Sterimol/B1: 3.35039	Sterimol/B2: 3.70245	Sterimol/B3: 4.27023
Sterimol/B4: 5.82334	Sterimol/L: 16.6264

Surface and Volume Properties
Accessible surface: 569.112	Positive charged surface: 234.773	Negative charged surface: 334.339	Volume: 288.125
Hydrophobic surface: 467.449	Hydrophilic surface: 101.663

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.