MMsINC Database Search


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MMsINC code: MMs01558235

Type: Neutral
Formula: C₁₄H₂₁NO₂S

SMILES:

SC(CN1CCOCC1)COCc1ccccc1

InChI:

InChI=1/C14H21NO2S/c18-14(10-15-6-8-16-9-7-15)12-17-11-13-4-2-1-3-5-13/h1-5,14,18H,6-12H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3174 kcal/mol

Physical Properties
Molecular Weight: 267.393 g/mol	logS: -2.67891	SlogP: 2.1002	Reactive groups: 1

Topological Properties
Globularity: 0.086099	Sterimol/B1: 2.90837	Sterimol/B2: 3.80691	Sterimol/B3: 4.16546
Sterimol/B4: 6.1796	Sterimol/L: 14.9621

Surface and Volume Properties
Accessible surface: 524.975	Positive charged surface: 375.77	Negative charged surface: 149.205	Volume: 269
Hydrophobic surface: 458.179	Hydrophilic surface: 66.796

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01558236
ENAMINE-ZINC04863549