MMsINC Database Search


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MMsINC code: MMs02199202

Type: Neutral
Formula: C₁₅H₁₇NO₃S

SMILES:

S(O)(=O)(=O)c1cc(ccc1)CN(CC)c1ccccc1

InChI:

InChI=1/C15H17NO3S/c1-2-16(14-8-4-3-5-9-14)12-13-7-6-10-15(11-13)20(17,18)19/h3-11H,2,12H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1498 kcal/mol

Physical Properties
Molecular Weight: 291.371 g/mol	logS: -3.45747	SlogP: 2.6605	Reactive groups: 0

Topological Properties
Globularity: 0.105594	Sterimol/B1: 2.43934	Sterimol/B2: 3.16832	Sterimol/B3: 4.09237
Sterimol/B4: 8.21931	Sterimol/L: 14.3278

Surface and Volume Properties
Accessible surface: 503.177	Positive charged surface: 264.39	Negative charged surface: 238.787	Volume: 272
Hydrophobic surface: 346.447	Hydrophilic surface: 156.73

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02199203
NANOSIN-ZINC01847916