MMsINC Database Search


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MMsINC code: MMs01990685

Type: Neutral
Formula: C₁₂H₁₇N₃O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)C)c1ccc(N)cc1

InChI:

InChI=1/C12H17N3O3S/c1-10(16)14-6-8-15(9-7-14)19(17,18)12-4-2-11(13)3-5-12/h2-5H,6-9,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.048 kcal/mol

Physical Properties
Molecular Weight: 283.352 g/mol	logS: -1.2421	SlogP: 0.1216	Reactive groups: 0

Topological Properties
Globularity: 0.100592	Sterimol/B1: 2.40548	Sterimol/B2: 2.72123	Sterimol/B3: 4.99961
Sterimol/B4: 5.48786	Sterimol/L: 15.0891

Surface and Volume Properties
Accessible surface: 483.387	Positive charged surface: 310.947	Negative charged surface: 172.44	Volume: 250.375
Hydrophobic surface: 328.66	Hydrophilic surface: 154.727

Pharmacophoric Properties
Hydrogen bond donors: 1	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.