MMsINC Database Search


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MMsINC code: MMs01065667

Type: Neutral
Formula: C₁₇H₂₃N₃O₂S

SMILES:

S(=O)(=O)(NC1CCCCCCC1)c1ccc(-n2nccc2)cc1

InChI:

InChI=1/C17H23N3O2S/c21-23(22,19-15-7-4-2-1-3-5-8-15)17-11-9-16(10-12-17)20-14-6-13-18-20/h6,9-15,19H,1-5,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7784 kcal/mol

Physical Properties
Molecular Weight: 333.456 g/mol	logS: -3.87835	SlogP: 3.2635	Reactive groups: 0

Topological Properties
Globularity: 0.0983495	Sterimol/B1: 2.70434	Sterimol/B2: 3.67764	Sterimol/B3: 4.25297
Sterimol/B4: 7.49975	Sterimol/L: 15.6804

Surface and Volume Properties
Accessible surface: 541.256	Positive charged surface: 325.994	Negative charged surface: 215.262	Volume: 313.75
Hydrophobic surface: 429.201	Hydrophilic surface: 112.055

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.