MMsINC Database Search


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MMsINC code: MMs00852992

Type: Neutral
Formula: C₁₆H₁₈N₂O₄S

SMILES:

S(=O)(=O)(NCc1occc1)c1cc2CC(N(c2cc1)C(=O)C)C

InChI:

InChI=1/C16H18N2O4S/c1-11-8-13-9-15(5-6-16(13)18(11)12(2)19)23(20,21)17-10-14-4-3-7-22-14/h3-7,9,11,17H,8,10H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3298 kcal/mol

Physical Properties
Molecular Weight: 334.396 g/mol	logS: -3.35687	SlogP: 2.32197	Reactive groups: 0

Topological Properties
Globularity: 0.116428	Sterimol/B1: 2.81974	Sterimol/B2: 3.21001	Sterimol/B3: 5.27239
Sterimol/B4: 6.79901	Sterimol/L: 16.8896

Surface and Volume Properties
Accessible surface: 563.155	Positive charged surface: 302.555	Negative charged surface: 260.6	Volume: 298.125
Hydrophobic surface: 409.901	Hydrophilic surface: 153.254

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.