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MMsINC code: MMs03406251

Type: Neutral
Formula: C₁₇H₂₅N₃O₂S

SMILES:

S(=O)(=O)(N)c1cc(cc2c1cccc2N(C)C)CN(CCC)C

InChI:

InChI=1/C17H25N3O2S/c1-5-9-20(4)12-13-10-15-14(17(11-13)23(18,21)22)7-6-8-16(15)19(2)3/h6-8,10-11H,5,9,12H2,1-4H3,(H2,18,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9235 kcal/mol

Physical Properties
Molecular Weight: 335.472 g/mol	logS: -3.81721	SlogP: 2.6614	Reactive groups: 0

Topological Properties
Globularity: 0.0914415	Sterimol/B1: 2.97665	Sterimol/B2: 3.97739	Sterimol/B3: 5.29558
Sterimol/B4: 6.78202	Sterimol/L: 15.3426

Surface and Volume Properties
Accessible surface: 586.001	Positive charged surface: 427.922	Negative charged surface: 151.426	Volume: 326.75
Hydrophobic surface: 432.736	Hydrophilic surface: 153.265

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

MMs03406252
PUBCHEM-ZINC05832603