MMsINC Database Search


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MMsINC code: MMs02672813

Type: Neutral
Formula: C₁₁H₁₈N₂O₂S

SMILES:

S(=O)(=O)(Nc1ccc(N(CC)CC)cc1)C

InChI:

InChI=1/C11H18N2O2S/c1-4-13(5-2)11-8-6-10(7-9-11)12-16(3,14)15/h6-9,12H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8265 kcal/mol

Physical Properties
Molecular Weight: 242.343 g/mol	logS: -1.80469	SlogP: 1.9043	Reactive groups: 0

Topological Properties
Globularity: 0.117113	Sterimol/B1: 2.39023	Sterimol/B2: 2.76056	Sterimol/B3: 4.13271
Sterimol/B4: 6.56989	Sterimol/L: 13.0149

Surface and Volume Properties
Accessible surface: 460.366	Positive charged surface: 290.561	Negative charged surface: 169.804	Volume: 234.25
Hydrophobic surface: 308.322	Hydrophilic surface: 152.044

Pharmacophoric Properties
Hydrogen bond donors: 1	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.