MMsINC Database Search


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MMsINC code: MMs01166363

Type: Neutral
Formula: C₂₂H₂₉NO₄S

SMILES:

S(Oc1ccc(cc1)CN(C(=O)c1ccc(cc1)CC)C(CC)C)(=O)(=O)CC

InChI:

InChI=1/C22H29NO4S/c1-5-17(4)23(22(24)20-12-8-18(6-2)9-13-20)16-19-10-14-21(15-11-19)27-28(25,26)7-3/h8-15,17H,5-7,16H2,1-4H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=262.414 kcal/mol

Physical Properties
Molecular Weight: 403.543 g/mol	logS: -5.63893	SlogP: 4.68477	Reactive groups: 1

Topological Properties
Globularity: 0.0848508	Sterimol/B1: 2.46862	Sterimol/B2: 4.14172	Sterimol/B3: 4.50135
Sterimol/B4: 9.34736	Sterimol/L: 18.307

Surface and Volume Properties
Accessible surface: 667.267	Positive charged surface: 398.371	Negative charged surface: 268.897	Volume: 386.25
Hydrophobic surface: 480.39	Hydrophilic surface: 186.877

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.