MMsINC Database Search


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MMsINC code: MMs01725079

Type: Neutral
Formula: C₁₁H₁₃N₃O₃S

SMILES:

S(=O)(=O)(Nc1oc(C)c(n1)C)c1ccc(N)cc1

InChI:

InChI=1/C11H13N3O3S/c1-7-8(2)17-11(13-7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6H,12H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.24026 kcal/mol

Physical Properties
Molecular Weight: 267.309 g/mol	logS: -2.81065	SlogP: 1.67444	Reactive groups: 0

Topological Properties
Globularity: 0.126123	Sterimol/B1: 2.53395	Sterimol/B2: 3.16185	Sterimol/B3: 4.69899
Sterimol/B4: 7.16701	Sterimol/L: 12.9545

Surface and Volume Properties
Accessible surface: 460.477	Positive charged surface: 270.103	Negative charged surface: 190.374	Volume: 232
Hydrophobic surface: 285.342	Hydrophilic surface: 175.135

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.