MMsINC Database Search


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MMsINC code: MMs00573675

Type: Neutral
Formula: C₂₁H₂₃N₃O₄S

SMILES:

S(=O)(=O)(NCCc1c2cc(OC)ccc2[nH]c1)c1ccc(N2CCCC2=O)cc1

InChI:

InChI=1/C21H23N3O4S/c1-28-17-6-9-20-19(13-17)15(14-22-20)10-11-23-29(26,27)18-7-4-16(5-8-18)24-12-2-3-21(24)25/h4-9,13-14,22-23H,2-3,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3733 kcal/mol

Physical Properties
Molecular Weight: 413.498 g/mol	logS: -3.72114	SlogP: 2.82427	Reactive groups: 0

Topological Properties
Globularity: 0.0958408	Sterimol/B1: 2.33284	Sterimol/B2: 4.27344	Sterimol/B3: 6.97928
Sterimol/B4: 7.21636	Sterimol/L: 19.3074

Surface and Volume Properties
Accessible surface: 690.442	Positive charged surface: 437.304	Negative charged surface: 248.038	Volume: 376.125
Hydrophobic surface: 514.06	Hydrophilic surface: 176.382

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.