MMsINC Database Search


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MMsINC code: MMs00501396

Type: Neutral
Formula: C₁₇H₂₀N₂O₂S

SMILES:

S(=O)(=O)(NCC1NCCc2c1cccc2)c1ccc(cc1)C

InChI:

InChI=1/C17H20N2O2S/c1-13-6-8-15(9-7-13)22(20,21)19-12-17-16-5-3-2-4-14(16)10-11-18-17/h2-9,17-19H,10-12H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9496 kcal/mol

Physical Properties
Molecular Weight: 316.425 g/mol	logS: -3.41549	SlogP: 2.25579	Reactive groups: 0

Topological Properties
Globularity: 0.156059	Sterimol/B1: 2.65209	Sterimol/B2: 3.39926	Sterimol/B3: 6.26377
Sterimol/B4: 6.72452	Sterimol/L: 14.3497

Surface and Volume Properties
Accessible surface: 556.695	Positive charged surface: 327.104	Negative charged surface: 229.591	Volume: 299
Hydrophobic surface: 463.859	Hydrophilic surface: 92.836

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00501397
CHEMBLOCK-ZINC00140353