MMsINC Database Search


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MMsINC code: MMs01462430

Type: Neutral
Formula: C₂₁H₂₅NO₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(Oc1c(C)c(ccc1C)C)=O

InChI:

InChI=1/C21H25NO4S/c1-15-10-11-16(2)20(17(15)3)26-21(23)18-8-7-9-19(14-18)27(24,25)22-12-5-4-6-13-22/h7-11,14H,4-6,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7761 kcal/mol

Physical Properties
Molecular Weight: 387.5 g/mol	logS: -4.96151	SlogP: 4.00566	Reactive groups: 0

Topological Properties
Globularity: 0.0832911	Sterimol/B1: 2.57947	Sterimol/B2: 4.69861	Sterimol/B3: 4.78732
Sterimol/B4: 5.90197	Sterimol/L: 17.9196

Surface and Volume Properties
Accessible surface: 651.505	Positive charged surface: 398.159	Negative charged surface: 253.346	Volume: 367.5
Hydrophobic surface: 579.063	Hydrophilic surface: 72.442

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.