MMsINC Database Search


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MMsINC code: MMs03472221

Type: Neutral
Formula: C₂₀H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1cc(O)ccc1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H26N2O3S/c1-20(2,3)16-7-9-19(10-8-16)26(24,25)22-13-11-21(12-14-22)17-5-4-6-18(23)15-17/h4-10,15,23H,11-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.726 kcal/mol

Physical Properties
Molecular Weight: 374.505 g/mol	logS: -4.82666	SlogP: 3.2006	Reactive groups: 0

Topological Properties
Globularity: 0.142136	Sterimol/B1: 2.80515	Sterimol/B2: 4.61696	Sterimol/B3: 4.62765
Sterimol/B4: 6.65201	Sterimol/L: 16.005

Surface and Volume Properties
Accessible surface: 623.319	Positive charged surface: 393.235	Negative charged surface: 230.085	Volume: 359.375
Hydrophobic surface: 447.674	Hydrophilic surface: 175.645

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