MMsINC Database Search


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MMsINC code: MMs00861240

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₂S

SMILES:

Clc1ccc(S(=O)(=O)N2CCN(CC2)c2cccc(C)c2C)cc1

InChI:

InChI=1/C18H21ClN2O2S/c1-14-4-3-5-18(15(14)2)20-10-12-21(13-11-20)24(22,23)17-8-6-16(19)7-9-17/h3-9H,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.452 kcal/mol

Physical Properties
Molecular Weight: 364.897 g/mol	logS: -4.53771	SlogP: 3.46774	Reactive groups: 0

Topological Properties
Globularity: 0.109309	Sterimol/B1: 3.6344	Sterimol/B2: 3.64711	Sterimol/B3: 4.92272
Sterimol/B4: 5.35279	Sterimol/L: 15.3161

Surface and Volume Properties
Accessible surface: 581.769	Positive charged surface: 312.665	Negative charged surface: 269.103	Volume: 336
Hydrophobic surface: 514.152	Hydrophilic surface: 67.617

Pharmacophoric Properties
Hydrogen bond donors: 0	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.