MMsINC Database Search


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MMsINC code: MMs01058794

Type: Neutral
Formula: C₂₁H₂₄N₄O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1cc(ccc1C)C)c1ccc(-n2nccc2)cc1

InChI:

InChI=1/C21H24N4O2S/c1-17-4-5-18(2)21(16-17)23-12-14-24(15-13-23)28(26,27)20-8-6-19(7-9-20)25-11-3-10-22-25/h3-11,16H,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.634 kcal/mol

Physical Properties
Molecular Weight: 396.515 g/mol	logS: -3.95733	SlogP: 3.00004	Reactive groups: 0

Topological Properties
Globularity: 0.101737	Sterimol/B1: 2.31079	Sterimol/B2: 3.58951	Sterimol/B3: 3.74166
Sterimol/B4: 10.1321	Sterimol/L: 16.2277

Surface and Volume Properties
Accessible surface: 647.052	Positive charged surface: 395.508	Negative charged surface: 251.544	Volume: 378.125
Hydrophobic surface: 547.366	Hydrophilic surface: 99.686

Pharmacophoric Properties
Hydrogen bond donors: 0	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.