MMsINC Database Search


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MMsINC code: MMs02870850

Type: Neutral
Formula: C₁₂H₂₁N₃O₂S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(nc1)NCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.28225 kcal/mol

Physical Properties
Molecular Weight: 271.385 g/mol	logS: -1.33142	SlogP: 1.934	Reactive groups: 0

Topological Properties
Globularity: 0.0613286	Sterimol/B1: 3.06913	Sterimol/B2: 4.11752	Sterimol/B3: 4.56611
Sterimol/B4: 4.74367	Sterimol/L: 16.3276

Surface and Volume Properties
Accessible surface: 507.404	Positive charged surface: 348.378	Negative charged surface: 159.026	Volume: 265.25
Hydrophobic surface: 342.459	Hydrophilic surface: 164.945

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.