MMsINC Database Search


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MMsINC code: MMs00447777

Type: Ionized
Formula: C₁₂H₂₁N₂O₃S+

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(O)C[NH2+]C(C)C)C

InChI:

InChI=1/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3515 kcal/mol

Physical Properties
Molecular Weight: 273.377 g/mol	logS: -1.39085	SlogP: 0.1588	Reactive groups: 0

Topological Properties
Globularity: 0.0849269	Sterimol/B1: 2.45959	Sterimol/B2: 3.06248	Sterimol/B3: 4.46932
Sterimol/B4: 5.78739	Sterimol/L: 16.15

Surface and Volume Properties
Accessible surface: 520.77	Positive charged surface: 334.418	Negative charged surface: 186.352	Volume: 263.875
Hydrophobic surface: 333.291	Hydrophilic surface: 187.479

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

MMs00447776
AURORAFEINCHEMIE-ZINC00896819