MMsINC Database Search


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MMsINC code: MMs01464495

Type: Neutral
Formula: C₂₁H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N(CC=C)c1ccccc1)c1cc(ccc1)C(OCC(=O)NC(C)C)=O

InChI:

InChI=1/C21H24N2O5S/c1-4-13-23(18-10-6-5-7-11-18)29(26,27)19-12-8-9-17(14-19)21(25)28-15-20(24)22-16(2)3/h4-12,14,16H,1,13,15H2,2-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0285 kcal/mol

Physical Properties
Molecular Weight: 416.498 g/mol	logS: -4.82725	SlogP: 2.7493	Reactive groups: 0

Topological Properties
Globularity: 0.0495145	Sterimol/B1: 3.7239	Sterimol/B2: 4.29781	Sterimol/B3: 5.20598
Sterimol/B4: 6.61656	Sterimol/L: 20.5139

Surface and Volume Properties
Accessible surface: 713.523	Positive charged surface: 418.885	Negative charged surface: 294.639	Volume: 391.625
Hydrophobic surface: 495.342	Hydrophilic surface: 218.181

Pharmacophoric Properties
Hydrogen bond donors: 1	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.