MMsINC Database Search


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MMsINC code: MMs01627738

Type: Neutral
Formula: C₁₉H₂₁FN₂O₃S₂

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1ccc(cc1)CSC)c1ccc(F)cc1

InChI:

InChI=1/C19H21FN2O3S2/c1-26-14-15-2-4-16(5-3-15)19(23)21-10-12-22(13-11-21)27(24,25)18-8-6-17(20)7-9-18/h2-9H,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3647 kcal/mol

Physical Properties
Molecular Weight: 408.518 g/mol	logS: -4.54218	SlogP: 3.1018	Reactive groups: 0

Topological Properties
Globularity: 0.0651651	Sterimol/B1: 4.00326	Sterimol/B2: 4.15038	Sterimol/B3: 4.34698
Sterimol/B4: 6.45852	Sterimol/L: 19.632

Surface and Volume Properties
Accessible surface: 655.98	Positive charged surface: 363.891	Negative charged surface: 292.088	Volume: 361.25
Hydrophobic surface: 525.837	Hydrophilic surface: 130.143

Pharmacophoric Properties
Hydrogen bond donors: 0	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.