MMsINC Database Search


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MMsINC code: MMs01530019

Type: Neutral
Formula: C₁₃H₁₈N₂O₂S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc2CCCNc2cc1

InChI:

InChI=1/C13H18N2O2S/c16-18(17,15-8-1-2-9-15)12-5-6-13-11(10-12)4-3-7-14-13/h5-6,10,14H,1-4,7-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.582 kcal/mol

Physical Properties
Molecular Weight: 266.365 g/mol	logS: -2.03292	SlogP: 1.82917	Reactive groups: 0

Topological Properties
Globularity: 0.123625	Sterimol/B1: 2.51833	Sterimol/B2: 4.10224	Sterimol/B3: 4.12939
Sterimol/B4: 5.76402	Sterimol/L: 13.5079

Surface and Volume Properties
Accessible surface: 475.35	Positive charged surface: 341.296	Negative charged surface: 134.054	Volume: 247.375
Hydrophobic surface: 381.448	Hydrophilic surface: 93.902

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.