MMsINC Database Search


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MMsINC code: MMs01462463

Type: Neutral
Formula: C₂₀H₂₅NO₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(Oc1c(C)c(ccc1C)C)=O

InChI:

InChI=1/C20H25NO4S/c1-6-21(7-2)26(23,24)18-12-10-17(11-13-18)20(22)25-19-15(4)9-8-14(3)16(19)5/h8-13H,6-7H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4621 kcal/mol

Physical Properties
Molecular Weight: 375.489 g/mol	logS: -4.86178	SlogP: 3.86156	Reactive groups: 0

Topological Properties
Globularity: 0.0668955	Sterimol/B1: 2.36112	Sterimol/B2: 2.6163	Sterimol/B3: 5.29406
Sterimol/B4: 6.94273	Sterimol/L: 17.9669

Surface and Volume Properties
Accessible surface: 634.757	Positive charged surface: 374.98	Negative charged surface: 259.777	Volume: 362.5
Hydrophobic surface: 521.759	Hydrophilic surface: 112.998

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: no related molecules available.