MMsINC Database Search


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MMsINC code: MMs02511469

Type: Neutral
Formula: C₁₃H₁₅N₃O₆S

SMILES:

S(=O)(=O)(N1C(CCC1=O)C(=O)NC(=O)N)c1ccc(OC)cc1

InChI:

InChI=1/C13H15N3O6S/c1-22-8-2-4-9(5-3-8)23(20,21)16-10(6-7-11(16)17)12(18)15-13(14)19/h2-5,10H,6-7H2,1H3,(H3,14,15,18,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1884 kcal/mol

Physical Properties
Molecular Weight: 341.344 g/mol	logS: -2.49407	SlogP: -0.4302	Reactive groups: 0

Topological Properties
Globularity: 0.0902843	Sterimol/B1: 2.87759	Sterimol/B2: 4.0781	Sterimol/B3: 5.08301
Sterimol/B4: 6.31219	Sterimol/L: 15.4006

Surface and Volume Properties
Accessible surface: 535.534	Positive charged surface: 329.835	Negative charged surface: 205.699	Volume: 279.25
Hydrophobic surface: 304.587	Hydrophilic surface: 230.947

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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: no related molecules available.