MMsINC Database Search


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MMsINC code: MMs01630113

Type: Neutral
Formula: C₁₆H₁₇ClFN₃O₂S₂

SMILES:

Clc1cc(NC(=S)Nc2cc(S(=O)(=O)N(C)C)ccc2C)ccc1F

InChI:

InChI=1/C16H17ClFN3O2S2/c1-10-4-6-12(25(22,23)21(2)3)9-15(10)20-16(24)19-11-5-7-14(18)13(17)8-11/h4-9H,1-3H3,(H2,19,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.01 kcal/mol

Physical Properties
Molecular Weight: 401.914 g/mol	logS: -5.57199	SlogP: 3.84672	Reactive groups: 0

Topological Properties
Globularity: 0.0914219	Sterimol/B1: 2.2505	Sterimol/B2: 3.08567	Sterimol/B3: 4.97806
Sterimol/B4: 9.51017	Sterimol/L: 15.7717

Surface and Volume Properties
Accessible surface: 603.091	Positive charged surface: 322.746	Negative charged surface: 280.345	Volume: 336.75
Hydrophobic surface: 486.26	Hydrophilic surface: 116.831

Pharmacophoric Properties
Hydrogen bond donors: 2	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.