MMsINC Database Search


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MMsINC code: MMs00894957

Type: Neutral
Formula: C₂₁H₂₈N₂O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)Cc1ccccc1C)c1ccc(cc1)C(C)C

InChI:

InChI=1/C21H28N2O2S/c1-17(2)19-8-10-21(11-9-19)26(24,25)23-14-12-22(13-15-23)16-20-7-5-4-6-18(20)3/h4-11,17H,12-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0343 kcal/mol

Physical Properties
Molecular Weight: 372.533 g/mol	logS: -5.09135	SlogP: 3.89132	Reactive groups: 0

Topological Properties
Globularity: 0.108182	Sterimol/B1: 2.51111	Sterimol/B2: 4.92881	Sterimol/B3: 5.72802
Sterimol/B4: 5.99828	Sterimol/L: 17.5646

Surface and Volume Properties
Accessible surface: 638.46	Positive charged surface: 413.138	Negative charged surface: 225.322	Volume: 372.875
Hydrophobic surface: 533.241	Hydrophilic surface: 105.219

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

MMs00894958
CHEMDIV-ZINC02939740