MMsINC Database Search


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MMsINC code: MMs02032562

Type: Neutral
Formula: C₂₀H₂₂N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1CC)c1cc2c3N(CCCc3c1)C(=O)C2C

InChI:

InChI=1/C20H22N2O3S/c1-3-14-7-4-5-9-18(14)21-26(24,25)16-11-15-8-6-10-22-19(15)17(12-16)13(2)20(22)23/h4-5,7,9,11-13,21H,3,6,8,10H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.277 kcal/mol

Physical Properties
Molecular Weight: 370.473 g/mol	logS: -4.58979	SlogP: 3.44604	Reactive groups: 0

Topological Properties
Globularity: 0.216693	Sterimol/B1: 2.5616	Sterimol/B2: 2.79949	Sterimol/B3: 6.51008
Sterimol/B4: 7.95767	Sterimol/L: 12.7338

Surface and Volume Properties
Accessible surface: 574.717	Positive charged surface: 357.093	Negative charged surface: 217.624	Volume: 342.75
Hydrophobic surface: 422.901	Hydrophilic surface: 151.816

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.