MMsINC Database Search


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MMsINC code: MMs02935310

Type: Neutral
Formula: C₂₁H₂₈N₂O₃S

SMILES:

S(=O)(=O)(NCC(C)C)c1ccc(cc1)CCC(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C21H28N2O3S/c1-16(2)14-23-27(25,26)20-11-8-18(9-12-20)10-13-21(24)22-15-19-6-4-17(3)5-7-19/h4-9,11-12,16,23H,10,13-15H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.479 kcal/mol

Physical Properties
Molecular Weight: 388.532 g/mol	logS: -4.28495	SlogP: 3.44469	Reactive groups: 0

Topological Properties
Globularity: 0.0397951	Sterimol/B1: 2.89723	Sterimol/B2: 4.06385	Sterimol/B3: 4.7507
Sterimol/B4: 5.18486	Sterimol/L: 22.8915

Surface and Volume Properties
Accessible surface: 729.573	Positive charged surface: 442.136	Negative charged surface: 287.437	Volume: 384.625
Hydrophobic surface: 560.293	Hydrophilic surface: 169.28

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.