MMsINC Database Search


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MMsINC code: MMs01375644

Type: Neutral
Formula: C₁₄H₁₀Cl₂N₂O₃S

SMILES:

Clc1c(S(=O)(=O)N2CC(=O)Nc3c2cccc3)cccc1Cl

InChI:

InChI=1/C14H10Cl2N2O3S/c15-9-4-3-7-12(14(9)16)22(20,21)18-8-13(19)17-10-5-1-2-6-11(10)18/h1-7H,8H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8912 kcal/mol

Physical Properties
Molecular Weight: 357.217 g/mol	logS: -4.94181	SlogP: 3.1408	Reactive groups: 0

Topological Properties
Globularity: 0.288612	Sterimol/B1: 2.89638	Sterimol/B2: 3.31369	Sterimol/B3: 5.23732
Sterimol/B4: 7.3386	Sterimol/L: 11.3386

Surface and Volume Properties
Accessible surface: 490.688	Positive charged surface: 208.541	Negative charged surface: 282.147	Volume: 277.25
Hydrophobic surface: 371.797	Hydrophilic surface: 118.891

Pharmacophoric Properties
Hydrogen bond donors: 1	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.