MMsINC Database Search


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MMsINC code: MMs00160508

Type: Neutral
Formula: C₂₀H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1cccnc1)C1CCCCC1)c1ccccc1

InChI:

InChI=1/C20H25N3O3S/c24-20(22-15-17-8-7-13-21-14-17)16-23(18-9-3-1-4-10-18)27(25,26)19-11-5-2-6-12-19/h2,5-8,11-14,18H,1,3-4,9-10,15-16H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3207 kcal/mol

Physical Properties
Molecular Weight: 387.504 g/mol	logS: -3.45191	SlogP: 2.9878	Reactive groups: 0

Topological Properties
Globularity: 0.0887688	Sterimol/B1: 2.87112	Sterimol/B2: 2.88547	Sterimol/B3: 5.22207
Sterimol/B4: 9.8569	Sterimol/L: 17.3566

Surface and Volume Properties
Accessible surface: 645.612	Positive charged surface: 420.405	Negative charged surface: 225.207	Volume: 365.125
Hydrophobic surface: 543.097	Hydrophilic surface: 102.515

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.