MMsINC Database Search


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MMsINC code: MMs02114449

Type: Neutral
Formula: C₁₇H₂₂N₄O₂S

SMILES:

S(=O)(=O)(Nc1ccc(nc1)N1CCN(CC1)C)c1ccc(cc1)C

InChI:

InChI=1/C17H22N4O2S/c1-14-3-6-16(7-4-14)24(22,23)19-15-5-8-17(18-13-15)21-11-9-20(2)10-12-21/h3-8,13,19H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.564 kcal/mol

Physical Properties
Molecular Weight: 346.455 g/mol	logS: -2.5479	SlogP: 1.94262	Reactive groups: 0

Topological Properties
Globularity: 0.0664773	Sterimol/B1: 2.08382	Sterimol/B2: 3.6557	Sterimol/B3: 3.80916
Sterimol/B4: 8.37464	Sterimol/L: 15.6617

Surface and Volume Properties
Accessible surface: 588.939	Positive charged surface: 427.455	Negative charged surface: 161.484	Volume: 325.625
Hydrophobic surface: 481.88	Hydrophilic surface: 107.059

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

MMs02114450
KEYORGANICS-ZINC03997402