MMsINC Database Search


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MMsINC code: MMs01070032

Type: Neutral
Formula: C₂₁H₂₄N₂O₂S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)C)c1cc2c3CCCCCc3[nH]c2cc1

InChI:

InChI=1/C21H24N2O2S/c1-23(15-16-8-4-2-5-9-16)26(24,25)17-12-13-21-19(14-17)18-10-6-3-7-11-20(18)22-21/h2,4-5,8-9,12-14,22H,3,6-7,10-11,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5375 kcal/mol

Physical Properties
Molecular Weight: 368.501 g/mol	logS: -4.96027	SlogP: 4.52384	Reactive groups: 0

Topological Properties
Globularity: 0.0468263	Sterimol/B1: 2.0088	Sterimol/B2: 3.12099	Sterimol/B3: 4.31641
Sterimol/B4: 7.11424	Sterimol/L: 18.7518

Surface and Volume Properties
Accessible surface: 613.286	Positive charged surface: 400.92	Negative charged surface: 206.876	Volume: 355.125
Hydrophobic surface: 535.549	Hydrophilic surface: 77.737

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.