MMsINC Database Search


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MMsINC code: MMs02150555

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₂S

SMILES:

Clc1cc(S(=O)(=O)Nc2ccc(N3CCCCC3)cc2)ccc1C

InChI:

InChI=1/C18H21ClN2O2S/c1-14-5-10-17(13-18(14)19)24(22,23)20-15-6-8-16(9-7-15)21-11-3-2-4-12-21/h5-10,13,20H,2-4,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4134 kcal/mol

Physical Properties
Molecular Weight: 364.897 g/mol	logS: -4.62304	SlogP: 4.43952	Reactive groups: 0

Topological Properties
Globularity: 0.0982806	Sterimol/B1: 2.15704	Sterimol/B2: 3.23063	Sterimol/B3: 4.1493
Sterimol/B4: 8.28936	Sterimol/L: 16.2154

Surface and Volume Properties
Accessible surface: 591.287	Positive charged surface: 346.246	Negative charged surface: 245.042	Volume: 331.375
Hydrophobic surface: 496.904	Hydrophilic surface: 94.383

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.