MMsINC Database Search


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MMsINC code: MMs00086494

Type: Neutral
Formula: C₁₂H₁₅N₃O₄S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CNC1CC(=O)N(C)C1=O

InChI:

InChI=1/C12H15N3O4S/c1-15-11(16)6-10(12(15)17)14-7-8-2-4-9(5-3-8)20(13,18)19/h2-5,10,14H,6-7H2,1H3,(H2,13,18,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.27881 kcal/mol

Physical Properties
Molecular Weight: 297.335 g/mol	logS: -1.83664	SlogP: -0.5527	Reactive groups: 0

Topological Properties
Globularity: 0.0551831	Sterimol/B1: 2.362	Sterimol/B2: 3.20374	Sterimol/B3: 3.52984
Sterimol/B4: 5.63793	Sterimol/L: 16.1124

Surface and Volume Properties
Accessible surface: 509.233	Positive charged surface: 306.135	Negative charged surface: 203.097	Volume: 252.625
Hydrophobic surface: 280.342	Hydrophilic surface: 228.891

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00086495
ASINEX-ZINC00182011