MMsINC Database Search


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MMsINC code: MMs01395630

Type: Neutral
Formula: C₂₁H₂₈N₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccccc1OCC)c1ccc(cc1)C(C)C

InChI:

InChI=1/C21H28N2O3S/c1-4-26-21-8-6-5-7-20(21)22-13-15-23(16-14-22)27(24,25)19-11-9-18(10-12-19)17(2)3/h5-12,17H,4,13-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.529 kcal/mol

Physical Properties
Molecular Weight: 388.532 g/mol	logS: -5.05098	SlogP: 3.7196	Reactive groups: 0

Topological Properties
Globularity: 0.0572276	Sterimol/B1: 2.36457	Sterimol/B2: 3.73175	Sterimol/B3: 3.76816
Sterimol/B4: 9.06797	Sterimol/L: 19.1774

Surface and Volume Properties
Accessible surface: 679.357	Positive charged surface: 454.742	Negative charged surface: 224.615	Volume: 380.5
Hydrophobic surface: 552.089	Hydrophilic surface: 127.268

Pharmacophoric Properties
Hydrogen bond donors: 0	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.