MMsINC Database Search


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MMsINC code: MMs01304183

Type: Neutral
Formula: C₂₁H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)NNC(=C)c1oc2c(c1)cccc2

InChI:

InChI=1/C21H23N3O4S/c1-4-24(5-2)29(26,27)18-11-8-10-17(13-18)21(25)23-22-15(3)20-14-16-9-6-7-12-19(16)28-20/h6-14,22H,3-5H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0959 kcal/mol

Physical Properties
Molecular Weight: 413.498 g/mol	logS: -5.72421	SlogP: 3.3686	Reactive groups: 1

Topological Properties
Globularity: 0.0234733	Sterimol/B1: 2.37951	Sterimol/B2: 2.52392	Sterimol/B3: 5.39004
Sterimol/B4: 7.43149	Sterimol/L: 22.0302

Surface and Volume Properties
Accessible surface: 688.215	Positive charged surface: 374.774	Negative charged surface: 307.988	Volume: 386.625
Hydrophobic surface: 492.998	Hydrophilic surface: 195.217

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.