MMsINC Database Search


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MMsINC code: MMs00863446

Type: Neutral
Formula: C₁₉H₂₀ClFN₂O₃S

SMILES:

Clc1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc(cc3)C)CC2)ccc1F

InChI:

InChI=1/C19H20ClFN2O3S/c1-13-2-5-16(6-3-13)27(25,26)23-10-8-14(9-11-23)19(24)22-15-4-7-18(21)17(20)12-15/h2-7,12,14H,8-11H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0998 kcal/mol

Physical Properties
Molecular Weight: 410.897 g/mol	logS: -5.10692	SlogP: 3.82692	Reactive groups: 0

Topological Properties
Globularity: 0.0437698	Sterimol/B1: 2.52511	Sterimol/B2: 3.52775	Sterimol/B3: 5.38082
Sterimol/B4: 5.45884	Sterimol/L: 20.6442

Surface and Volume Properties
Accessible surface: 647.559	Positive charged surface: 336.186	Negative charged surface: 311.373	Volume: 353.375
Hydrophobic surface: 561.347	Hydrophilic surface: 86.212

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.