MMsINC Database Search


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MMsINC code: MMs01354742

Type: Neutral
Formula: C₁₆H₁₆ClFN₂O₃S₂

SMILES:

Clc1cc(F)c(NC(=O)Cc2sc(S(=O)(=O)N3CCCC3)cc2)cc1

InChI:

InChI=1/C16H16ClFN2O3S2/c17-11-3-5-14(13(18)9-11)19-15(21)10-12-4-6-16(24-12)25(22,23)20-7-1-2-8-20/h3-6,9H,1-2,7-8,10H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0365 kcal/mol

Physical Properties
Molecular Weight: 402.898 g/mol	logS: -5.02948	SlogP: 3.50627	Reactive groups: 0

Topological Properties
Globularity: 0.0475819	Sterimol/B1: 2.71574	Sterimol/B2: 3.35804	Sterimol/B3: 4.25471
Sterimol/B4: 5.73452	Sterimol/L: 19.3238

Surface and Volume Properties
Accessible surface: 622.003	Positive charged surface: 320.304	Negative charged surface: 301.699	Volume: 329.125
Hydrophobic surface: 525.171	Hydrophilic surface: 96.832

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.