MMsINC Database Search


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MMsINC code: MMs03473972

Type: Neutral
Formula: C₂₀H₂₆N₂O₃S

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.643 kcal/mol

Physical Properties
Molecular Weight: 374.505 g/mol	logS: -4.82666	SlogP: 3.24567	Reactive groups: 0

Topological Properties
Globularity: 0.0895305	Sterimol/B1: 3.48943	Sterimol/B2: 3.87105	Sterimol/B3: 4.48836
Sterimol/B4: 6.94552	Sterimol/L: 18.5753

Surface and Volume Properties
Accessible surface: 646.134	Positive charged surface: 422.526	Negative charged surface: 223.608	Volume: 361.25
Hydrophobic surface: 503.191	Hydrophilic surface: 142.943

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.