MMsINC Database Search


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MMsINC code: MMs01240817

Type: Neutral
Formula: C₂₁H₂₅N₃O₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)N(C)c1ccccc1)c1ccc(NC(OC)=O)cc1

InChI:

InChI=1/C21H25N3O5S/c1-23(18-6-4-3-5-7-18)20(25)16-12-14-24(15-13-16)30(27,28)19-10-8-17(9-11-19)22-21(26)29-2/h3-11,16H,12-15H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0461 kcal/mol

Physical Properties
Molecular Weight: 431.513 g/mol	logS: -3.77665	SlogP: 2.9286	Reactive groups: 0

Topological Properties
Globularity: 0.0349668	Sterimol/B1: 2.23084	Sterimol/B2: 2.41327	Sterimol/B3: 5.61238
Sterimol/B4: 6.05056	Sterimol/L: 23.382

Surface and Volume Properties
Accessible surface: 696.485	Positive charged surface: 457.376	Negative charged surface: 239.109	Volume: 395.25
Hydrophobic surface: 557.352	Hydrophilic surface: 139.133

Pharmacophoric Properties
Hydrogen bond donors: 1	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.