MMsINC Database Search


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MMsINC code: MMs00892994

Type: Ionized
Formula: C₁₆H₂₁N₂O₅S-

SMILES:

S(=O)(=O)(NC(C(C)C)C(=O)[O-])c1cc2CCN(c2cc1)C(=O)CC

InChI:

InChI=1/C16H22N2O5S/c1-4-14(19)18-8-7-11-9-12(5-6-13(11)18)24(22,23)17-15(10(2)3)16(20)21/h5-6,9-10,15,17H,4,7-8H2,1-3H3,(H,20,21)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6306 kcal/mol

Physical Properties
Molecular Weight: 353.419 g/mol	logS: -2.699	SlogP: 0.03847	Reactive groups: 0

Topological Properties
Globularity: 0.142575	Sterimol/B1: 3.32078	Sterimol/B2: 3.39769	Sterimol/B3: 5.08928
Sterimol/B4: 6.13304	Sterimol/L: 16.6508

Surface and Volume Properties
Accessible surface: 575.888	Positive charged surface: 340.287	Negative charged surface: 235.601	Volume: 317.25
Hydrophobic surface: 349.209	Hydrophilic surface: 226.679

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00892993
CHEMDIV-ZINC02928305