MMsINC Database Search


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MMsINC code: MMs01155811

Type: Neutral
Formula: C₂₂H₂₇NO₄S

SMILES:

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

InChI:

InChI=1/C22H27NO4S/c1-4-28(25,26)27-21-13-10-20(11-14-21)17-23(16-18(2)3)22(24)15-12-19-8-6-5-7-9-19/h5-15,18H,4,16-17H2,1-3H3/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4089 kcal/mol

Physical Properties
Molecular Weight: 401.527 g/mol	logS: -5.03017	SlogP: 4.3795	Reactive groups: 1

Topological Properties
Globularity: 0.0657304	Sterimol/B1: 3.50591	Sterimol/B2: 4.35635	Sterimol/B3: 4.81179
Sterimol/B4: 6.27201	Sterimol/L: 19.8748

Surface and Volume Properties
Accessible surface: 686.248	Positive charged surface: 382.581	Negative charged surface: 303.667	Volume: 390.25
Hydrophobic surface: 525.766	Hydrophilic surface: 160.482

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