MMsINC Database Search


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MMsINC code: MMs02691462

Type: Neutral
Formula: C₁₆H₂₁N₃O₂S

SMILES:

S(=O)(=O)(Nc1ccc(N(CC)CC)cc1)c1ccc(N)cc1

InChI:

InChI=1/C16H21N3O2S/c1-3-19(4-2)15-9-7-14(8-10-15)18-22(20,21)16-11-5-13(17)6-12-16/h5-12,18H,3-4,17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8325 kcal/mol

Physical Properties
Molecular Weight: 319.429 g/mol	logS: -3.34943	SlogP: 2.9158	Reactive groups: 0

Topological Properties
Globularity: 0.152653	Sterimol/B1: 2.57251	Sterimol/B2: 4.14832	Sterimol/B3: 5.42103
Sterimol/B4: 5.89316	Sterimol/L: 13.9487

Surface and Volume Properties
Accessible surface: 557.14	Positive charged surface: 353.194	Negative charged surface: 203.947	Volume: 304.75
Hydrophobic surface: 357.068	Hydrophilic surface: 200.072

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.