MMsINC Database Search


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MMsINC code: MMs01589616

Type: Neutral
Formula: C₂₁H₂₂N₂O₄S

SMILES:

S(=O)(=O)(NC(C)c1ccncc1)c1ccc(Oc2ccc(OCC)cc2)cc1

InChI:

InChI=1/C21H22N2O4S/c1-3-26-18-4-6-19(7-5-18)27-20-8-10-21(11-9-20)28(24,25)23-16(2)17-12-14-22-15-13-17/h4-16,23H,3H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5819 kcal/mol

Physical Properties
Molecular Weight: 398.483 g/mol	logS: -4.22013	SlogP: 4.4076	Reactive groups: 0

Topological Properties
Globularity: 0.0449628	Sterimol/B1: 3.69219	Sterimol/B2: 4.16442	Sterimol/B3: 4.50637
Sterimol/B4: 5.75232	Sterimol/L: 20.4068

Surface and Volume Properties
Accessible surface: 672.321	Positive charged surface: 420.862	Negative charged surface: 251.458	Volume: 371.875
Hydrophobic surface: 534.544	Hydrophilic surface: 137.777

Pharmacophoric Properties
Hydrogen bond donors: 1	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.