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MMsINC code: MMs03911315

Type: Neutral
Formula: C₁₂H₁₈N₂O₂S

SMILES:

S1CCN(CC1)Cc1c[nH+]c(C)c([O-])c1CO

InChI:

InChI=1/C12H18N2O2S/c1-9-12(16)11(8-15)10(6-13-9)7-14-2-4-17-5-3-14/h6,15-16H,2-5,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1469 kcal/mol

Physical Properties
Molecular Weight: 254.354 g/mol	logS: -1.09743	SlogP: 1.52682	Reactive groups: 0

Topological Properties
Globularity: 0.160791	Sterimol/B1: 3.19426	Sterimol/B2: 3.55879	Sterimol/B3: 4.22652
Sterimol/B4: 5.07659	Sterimol/L: 13.2573

Surface and Volume Properties
Accessible surface: 448.835	Positive charged surface: 330.83	Negative charged surface: 118.005	Volume: 240.75
Hydrophobic surface: 287.364	Hydrophilic surface: 161.471

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 1	Basic groups: 1
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

MMs03911316
RSCI-ZINC00119688