MMsINC Database Search


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MMsINC code: MMs01537518

Type: Neutral
Formula: C₂₀H₂₉N₃O₅S

SMILES:

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

InChI:

InChI=1/C20H29N3O5S/c1-15-7-11-22(12-8-15)19(24)16-9-13-23(14-10-16)29(26,27)18-5-3-17(4-6-18)21-20(25)28-2/h3-6,15-16H,7-14H2,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8917 kcal/mol

Physical Properties
Molecular Weight: 423.534 g/mol	logS: -3.22216	SlogP: 2.5241	Reactive groups: 0

Topological Properties
Globularity: 0.0738944	Sterimol/B1: 3.645	Sterimol/B2: 3.99192	Sterimol/B3: 4.26319
Sterimol/B4: 7.64499	Sterimol/L: 19.6056

Surface and Volume Properties
Accessible surface: 676.549	Positive charged surface: 486.167	Negative charged surface: 190.383	Volume: 391.875
Hydrophobic surface: 507.683	Hydrophilic surface: 168.866

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.