MMsINC Database Search


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MMsINC code: MMs00698959

Type: Neutral
Formula: C₂₁H₂₈N₂O₂S

SMILES:

S=C(NCc1ccc(OC(C)C)cc1)NCc1ccc(OCCC)cc1

InChI:

InChI=1/C21H28N2O2S/c1-4-13-24-19-9-5-17(6-10-19)14-22-21(26)23-15-18-7-11-20(12-8-18)25-16(2)3/h5-12,16H,4,13-15H2,1-3H3,(H2,22,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3091 kcal/mol

Physical Properties
Molecular Weight: 372.533 g/mol	logS: -5.64093	SlogP: 4.9597	Reactive groups: 1

Topological Properties
Globularity: 0.0341897	Sterimol/B1: 2.18976	Sterimol/B2: 3.19012	Sterimol/B3: 4.4164
Sterimol/B4: 9.53853	Sterimol/L: 22.0923

Surface and Volume Properties
Accessible surface: 735.327	Positive charged surface: 475.007	Negative charged surface: 260.32	Volume: 383.375
Hydrophobic surface: 556.854	Hydrophilic surface: 178.473

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.