MMsINC Database Search


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MMsINC code: MMs00555735

Type: Neutral
Formula: C₁₈H₂₀Cl₂N₂O₂S

SMILES:

Clc1c(C)c(Cl)ccc1S(=O)(=O)N1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C18H20Cl2N2O2S/c1-14-16(19)7-8-17(18(14)20)25(23,24)22-11-9-21(10-12-22)13-15-5-3-2-4-6-15/h2-8H,9-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.53 kcal/mol

Physical Properties
Molecular Weight: 399.342 g/mol	logS: -4.74212	SlogP: 4.07472	Reactive groups: 0

Topological Properties
Globularity: 0.132471	Sterimol/B1: 2.84858	Sterimol/B2: 3.0108	Sterimol/B3: 5.99988
Sterimol/B4: 6.16447	Sterimol/L: 16.7135

Surface and Volume Properties
Accessible surface: 595.735	Positive charged surface: 321.714	Negative charged surface: 274.021	Volume: 346.375
Hydrophobic surface: 538.848	Hydrophilic surface: 56.887

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

MMs00555736
CHEMBLOCK-ZINC04537323