MMsINC Database Search


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MMsINC code: MMs01528045

Type: Neutral
Formula: C₁₂H₂₁N₃O₂S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(N)c(NCC)cc1

InChI:

InChI=1/C12H21N3O2S/c1-4-14-12-8-7-10(9-11(12)13)18(16,17)15(5-2)6-3/h7-9,14H,4-6,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0914 kcal/mol

Physical Properties
Molecular Weight: 271.385 g/mol	logS: -1.79741	SlogP: 1.7311	Reactive groups: 0

Topological Properties
Globularity: 0.0765824	Sterimol/B1: 2.98448	Sterimol/B2: 4.27257	Sterimol/B3: 4.74451
Sterimol/B4: 5.24631	Sterimol/L: 15.0052

Surface and Volume Properties
Accessible surface: 497.756	Positive charged surface: 339.218	Negative charged surface: 158.538	Volume: 262.5
Hydrophobic surface: 311.547	Hydrophilic surface: 186.209

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