MMsINC Database Search


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MMsINC code: MMs00445497

Type: Neutral
Formula: C₁₂H₂₀N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(O)CNC(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/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2777 kcal/mol

Physical Properties
Molecular Weight: 272.369 g/mol	logS: -1.41524	SlogP: 1.185	Reactive groups: 0

Topological Properties
Globularity: 0.0538682	Sterimol/B1: 2.36192	Sterimol/B2: 2.81275	Sterimol/B3: 3.81709
Sterimol/B4: 5.18397	Sterimol/L: 16.3277

Surface and Volume Properties
Accessible surface: 515.887	Positive charged surface: 316.391	Negative charged surface: 199.496	Volume: 257.5
Hydrophobic surface: 327.692	Hydrophilic surface: 188.195

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00445498
AURORAFEINCHEMIE-ZINC00004166