MMsINC Database Search


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MMsINC code: MMs01201307

Type: Neutral
Formula: C₂₁H₂₈N₂O₅S

SMILES:

S(Oc1ccccc1CN(C(C)C)C(=O)NC(C)C)(=O)(=O)c1ccc(OC)cc1

InChI:

InChI=1/C21H28N2O5S/c1-15(2)22-21(24)23(16(3)4)14-17-8-6-7-9-20(17)28-29(25,26)19-12-10-18(27-5)11-13-19/h6-13,15-16H,14H2,1-5H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6546 kcal/mol

Physical Properties
Molecular Weight: 420.53 g/mol	logS: -4.72279	SlogP: 4.0577	Reactive groups: 0

Topological Properties
Globularity: 0.0651276	Sterimol/B1: 2.99984	Sterimol/B2: 4.62587	Sterimol/B3: 4.76729
Sterimol/B4: 5.90261	Sterimol/L: 19.4447

Surface and Volume Properties
Accessible surface: 657.378	Positive charged surface: 414.814	Negative charged surface: 242.565	Volume: 394.875
Hydrophobic surface: 496.738	Hydrophilic surface: 160.64

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.