MMsINC Database Search


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MMsINC code: MMs01009547

Type: Neutral
Formula: C₁₆H₂₅N₃O₅S

SMILES:

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

InChI:

InChI=1/C16H25N3O5S/c1-12(20)11-17-16(21)18-13-7-9-19(10-8-13)25(22,23)15-5-3-14(24-2)4-6-15/h3-6,12-13,20H,7-11H2,1-2H3,(H2,17,18,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.4368 kcal/mol

Physical Properties
Molecular Weight: 371.458 g/mol	logS: -2.03966	SlogP: 0.5283	Reactive groups: 1

Topological Properties
Globularity: 0.0503334	Sterimol/B1: 2.20475	Sterimol/B2: 3.2428	Sterimol/B3: 4.80103
Sterimol/B4: 5.94642	Sterimol/L: 21.3931

Surface and Volume Properties
Accessible surface: 644.116	Positive charged surface: 453.7	Negative charged surface: 190.416	Volume: 338.125
Hydrophobic surface: 447.887	Hydrophilic surface: 196.229

Pharmacophoric Properties
Hydrogen bond donors: 3	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.