MMsINC Database Search


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MMsINC code: MMs03907013

Type: Neutral
Formula: C₂₂H₂₇NO₄S

SMILES:

S(Oc1ccc(cc1)CN(C(CC)C)C(=O)\C=C/c1ccccc1)(=O)(=O)CC

InChI:

InChI=1/C22H27NO4S/c1-4-18(3)23(22(24)16-13-19-9-7-6-8-10-19)17-20-11-14-21(15-12-20)27-28(25,26)5-2/h6-16,18H,4-5,17H2,1-3H3/b16-13-/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.81 kcal/mol

Physical Properties
Molecular Weight: 401.527 g/mol	logS: -5.15561	SlogP: 4.522	Reactive groups: 1

Topological Properties
Globularity: 0.0991389	Sterimol/B1: 2.43388	Sterimol/B2: 2.61109	Sterimol/B3: 5.37439
Sterimol/B4: 9.35152	Sterimol/L: 16.6544

Surface and Volume Properties
Accessible surface: 663.303	Positive charged surface: 387.67	Negative charged surface: 275.632	Volume: 386.125
Hydrophobic surface: 522.888	Hydrophilic surface: 140.415

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.