MMsINC Database Search


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MMsINC code: MMs00513993

Type: Neutral
Formula: C₂₁H₂₆N₂O₃S

SMILES:

S(=O)(=O)(NCCc1c2c([nH]c1C)c(ccc2)C)c1cc(OC)c(cc1C)C

InChI:

InChI=1/C21H26N2O3S/c1-13-7-6-8-18-17(16(4)23-21(13)18)9-10-22-27(24,25)20-12-19(26-5)14(2)11-15(20)3/h6-8,11-12,22-23H,9-10H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1335 kcal/mol

Physical Properties
Molecular Weight: 386.516 g/mol	logS: -4.18731	SlogP: 3.93115	Reactive groups: 0

Topological Properties
Globularity: 0.190598	Sterimol/B1: 3.44886	Sterimol/B2: 4.61405	Sterimol/B3: 6.25366
Sterimol/B4: 6.28375	Sterimol/L: 16.0526

Surface and Volume Properties
Accessible surface: 669.348	Positive charged surface: 421.707	Negative charged surface: 243.023	Volume: 374.625
Hydrophobic surface: 572.334	Hydrophilic surface: 97.014

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.