MMsINC Database Search


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MMsINC code: MMs00513633

Type: Neutral
Formula: C₁₇H₁₈ClFN₂O₂S

SMILES:

Clc1cc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)ccc1C

InChI:

InChI=1/C17H18ClFN2O2S/c1-13-2-5-15(12-17(13)18)20-8-10-21(11-9-20)24(22,23)16-6-3-14(19)4-7-16/h2-7,12H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.253 kcal/mol

Physical Properties
Molecular Weight: 368.86 g/mol	logS: -4.35877	SlogP: 3.29842	Reactive groups: 0

Topological Properties
Globularity: 0.159126	Sterimol/B1: 3.90494	Sterimol/B2: 4.26893	Sterimol/B3: 4.29585
Sterimol/B4: 6.17098	Sterimol/L: 14.1162

Surface and Volume Properties
Accessible surface: 572.956	Positive charged surface: 294.208	Negative charged surface: 278.748	Volume: 318
Hydrophobic surface: 502.689	Hydrophilic surface: 70.267

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.