MMsINC Database Search


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MMsINC code: MMs01632945

Type: Neutral
Formula: C₁₇H₁₈ClFN₂O₃S

SMILES:

Clc1cc(F)c(NC(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)cc1

InChI:

InChI=1/C17H18ClFN2O3S/c1-3-21(4-2)25(23,24)14-8-5-12(6-9-14)17(22)20-16-10-7-13(18)11-15(16)19/h5-11H,3-4H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7303 kcal/mol

Physical Properties
Molecular Weight: 384.859 g/mol	logS: -4.95212	SlogP: 3.7619	Reactive groups: 0

Topological Properties
Globularity: 0.0460025	Sterimol/B1: 2.56762	Sterimol/B2: 2.73	Sterimol/B3: 5.00101
Sterimol/B4: 6.40668	Sterimol/L: 19.1885

Surface and Volume Properties
Accessible surface: 596.668	Positive charged surface: 291.173	Negative charged surface: 305.496	Volume: 331.75
Hydrophobic surface: 466.831	Hydrophilic surface: 129.837

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.