MMsINC Database Search


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MMsINC code: MMs03142206

Type: Neutral
Formula: C₁₉H₂₇N₃O₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(NC(=O)C(C)C)c(N2CCCC2=O)cc1

InChI:

InChI=1/C19H27N3O4S/c1-14(2)19(24)20-16-13-15(27(25,26)21-10-4-3-5-11-21)8-9-17(16)22-12-6-7-18(22)23/h8-9,13-14H,3-7,10-12H2,1-2H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2943 kcal/mol

Physical Properties
Molecular Weight: 393.508 g/mol	logS: -2.99421	SlogP: 2.5825	Reactive groups: 0

Topological Properties
Globularity: 0.0992523	Sterimol/B1: 2.27254	Sterimol/B2: 3.23347	Sterimol/B3: 5.75604
Sterimol/B4: 8.92636	Sterimol/L: 15.6647

Surface and Volume Properties
Accessible surface: 651.839	Positive charged surface: 440.225	Negative charged surface: 211.615	Volume: 367.625
Hydrophobic surface: 505.973	Hydrophilic surface: 145.866

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.