MMsINC Database Search


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MMsINC code: MMs00516227

Type: Neutral
Formula: C₂₁H₂₆N₂O₃S

SMILES:

S(=O)(=O)(NCCc1c2cc(OC)ccc2[nH]c1C)c1ccc(cc1)C(C)C

InChI:

InChI=1/C21H26N2O3S/c1-14(2)16-5-8-18(9-6-16)27(24,25)22-12-11-19-15(3)23-21-10-7-17(26-4)13-20(19)21/h5-10,13-14,22-23H,11-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9281 kcal/mol

Physical Properties
Molecular Weight: 386.516 g/mol	logS: -5.21026	SlogP: 4.12929	Reactive groups: 0

Topological Properties
Globularity: 0.127205	Sterimol/B1: 2.55894	Sterimol/B2: 2.56115	Sterimol/B3: 5.33007
Sterimol/B4: 10.2628	Sterimol/L: 14.9096

Surface and Volume Properties
Accessible surface: 683.827	Positive charged surface: 432.401	Negative charged surface: 246.431	Volume: 376.375
Hydrophobic surface: 521.736	Hydrophilic surface: 162.091

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.