MMsINC Database Search


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MMsINC code: MMs03649703

Type: Neutral
Formula: C₁₇H₂₀FN₃O₄S₂

SMILES:

S\1c2cc(F)ccc2N(C)/C/1=N\C(=O)CS(=O)(=O)CC(=O)N1CCCCC1

InChI:

InChI=1/C17H20FN3O4S2/c1-20-13-6-5-12(18)9-14(13)26-17(20)19-15(22)10-27(24,25)11-16(23)21-7-3-2-4-8-21/h5-6,9H,2-4,7-8,10-11H2,1H3/b19-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9448 kcal/mol

Physical Properties
Molecular Weight: 413.494 g/mol	logS: -3.82043	SlogP: 1.6775	Reactive groups: 0

Topological Properties
Globularity: 0.0595803	Sterimol/B1: 2.35858	Sterimol/B2: 4.64447	Sterimol/B3: 4.95447
Sterimol/B4: 5.05647	Sterimol/L: 18.224

Surface and Volume Properties
Accessible surface: 620.823	Positive charged surface: 361.232	Negative charged surface: 259.591	Volume: 345.5
Hydrophobic surface: 449.121	Hydrophilic surface: 171.702

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.