MMsINC Database Search


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MMsINC code: MMs02059787

Type: Neutral
Formula: C₁₆H₂₃N₃O₅S

SMILES:

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

InChI:

InChI=1/C16H23N3O5S/c1-3-17-15(20)16(21)18-11-12-5-4-10-19(12)25(22,23)14-8-6-13(24-2)7-9-14/h6-9,12H,3-5,10-11H2,1-2H3,(H,17,20)(H,18,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6044 kcal/mol

Physical Properties
Molecular Weight: 369.442 g/mol	logS: -2.57355	SlogP: 0.1006	Reactive groups: 0

Topological Properties
Globularity: 0.0667992	Sterimol/B1: 3.19559	Sterimol/B2: 4.73224	Sterimol/B3: 5.93063
Sterimol/B4: 7.95447	Sterimol/L: 16.0376

Surface and Volume Properties
Accessible surface: 618.159	Positive charged surface: 424.563	Negative charged surface: 193.596	Volume: 337
Hydrophobic surface: 438.453	Hydrophilic surface: 179.706

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.