MMsINC Database Search


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MMsINC code: MMs02059785

Type: Neutral
Formula: C₁₅H₂₁N₃O₅S

SMILES:

S(=O)(=O)(N1CCCC1CNC(=O)C(=O)NC)c1ccc(OC)cc1

InChI:

InChI=1/C15H21N3O5S/c1-16-14(19)15(20)17-10-11-4-3-9-18(11)24(21,22)13-7-5-12(23-2)6-8-13/h5-8,11H,3-4,9-10H2,1-2H3,(H,16,19)(H,17,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8202 kcal/mol

Physical Properties
Molecular Weight: 355.415 g/mol	logS: -2.24634	SlogP: -0.2895	Reactive groups: 0

Topological Properties
Globularity: 0.0833088	Sterimol/B1: 3.22595	Sterimol/B2: 4.59195	Sterimol/B3: 4.674
Sterimol/B4: 8.62045	Sterimol/L: 14.7969

Surface and Volume Properties
Accessible surface: 591.916	Positive charged surface: 417.823	Negative charged surface: 174.093	Volume: 317.75
Hydrophobic surface: 424.278	Hydrophilic surface: 167.638

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.