MMsINC Database Search


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MMsINC code: MMs02075115

Type: Neutral
Formula: C₁₃H₁₆N₂O₃S

SMILES:

S(=O)(=O)(Nc1cc2CCC(=O)N3CCc(c1)c23)CC

InChI:

InChI=1/C13H16N2O3S/c1-2-19(17,18)14-11-7-9-3-4-12(16)15-6-5-10(8-11)13(9)15/h7-8,14H,2-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9684 kcal/mol

Physical Properties
Molecular Weight: 280.348 g/mol	logS: -1.89583	SlogP: 1.28344	Reactive groups: 0

Topological Properties
Globularity: 0.121661	Sterimol/B1: 2.52092	Sterimol/B2: 4.16253	Sterimol/B3: 4.99607
Sterimol/B4: 5.00437	Sterimol/L: 13.5934

Surface and Volume Properties
Accessible surface: 473.447	Positive charged surface: 308.291	Negative charged surface: 165.156	Volume: 247
Hydrophobic surface: 328.565	Hydrophilic surface: 144.882

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.