MMsINC Database Search


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MMsINC code: MMs01399916

Type: Tautomer
Formula: C₂₂H₂₉N₃O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)Cc1ccccc1)c1cc(ccc1)C(=O)N(CC)CC

InChI:

InChI=1/C22H29N3O3S/c1-3-24(4-2)22(26)20-11-8-12-21(17-20)29(27,28)25-15-13-23(14-16-25)18-19-9-6-5-7-10-19/h5-12,17H,3-4,13-16,18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.527 kcal/mol

Physical Properties
Molecular Weight: 415.558 g/mol	logS: -3.80763	SlogP: 2.9415	Reactive groups: 0

Topological Properties
Globularity: 0.104141	Sterimol/B1: 2.17953	Sterimol/B2: 2.90708	Sterimol/B3: 6.13943
Sterimol/B4: 7.69951	Sterimol/L: 18.0114

Surface and Volume Properties
Accessible surface: 667.059	Positive charged surface: 423.091	Negative charged surface: 243.968	Volume: 403.875
Hydrophobic surface: 541.116	Hydrophilic surface: 125.943

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs01399915
ENAMINE-ZINC03368104