MMsINC Database Search


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MMsINC code: MMs01653996

Type: Neutral
Formula: C₁₃H₁₉N₃O₄S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)NCC(=O)N(C)C

InChI:

InChI=1/C13H19N3O4S/c1-15(2)12(17)9-14-13(18)10-5-7-11(8-6-10)21(19,20)16(3)4/h5-8H,9H2,1-4H3,(H,14,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1148 kcal/mol

Physical Properties
Molecular Weight: 313.378 g/mol	logS: -1.51115	SlogP: -0.2451	Reactive groups: 0

Topological Properties
Globularity: 0.0356074	Sterimol/B1: 2.33471	Sterimol/B2: 3.22851	Sterimol/B3: 3.81152
Sterimol/B4: 6.13131	Sterimol/L: 17.2337

Surface and Volume Properties
Accessible surface: 552.277	Positive charged surface: 396.617	Negative charged surface: 155.659	Volume: 284.375
Hydrophobic surface: 418.455	Hydrophilic surface: 133.822

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.