MMsINC Database Search


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MMsINC code: MMs00131721

Type: Neutral
Formula: C₁₇H₂₀FN₃OS

SMILES:

S(CC(=O)NC1CCCCC1)c1[nH]c(cn1)-c1ccc(F)cc1

InChI:

InChI=1/C17H20FN3OS/c18-13-8-6-12(7-9-13)15-10-19-17(21-15)23-11-16(22)20-14-4-2-1-3-5-14/h6-10,14H,1-5,11H2,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4373 kcal/mol

Physical Properties
Molecular Weight: 333.431 g/mol	logS: -5.94611	SlogP: 3.7568	Reactive groups: 0

Topological Properties
Globularity: 0.0184183	Sterimol/B1: 2.56678	Sterimol/B2: 2.93186	Sterimol/B3: 3.48129
Sterimol/B4: 4.86209	Sterimol/L: 21.0695

Surface and Volume Properties
Accessible surface: 595.667	Positive charged surface: 381.594	Negative charged surface: 214.073	Volume: 312.625
Hydrophobic surface: 476.164	Hydrophilic surface: 119.503

Pharmacophoric Properties
Hydrogen bond donors: 3	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.