MMsINC Database Search


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MMsINC code: MMs03030955

Type: Neutral
Formula: C₁₄H₂₁NO₂S

SMILES:

s1cccc1C(O)(CC=C)CCN1CCOCC1

InChI:

InChI=1/C14H21NO2S/c1-2-5-14(16,13-4-3-12-18-13)6-7-15-8-10-17-11-9-15/h2-4,12,16H,1,5-11H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9453 kcal/mol

Physical Properties
Molecular Weight: 267.393 g/mol	logS: -2.04531	SlogP: 2.5456	Reactive groups: 0

Topological Properties
Globularity: 0.0753803	Sterimol/B1: 2.47657	Sterimol/B2: 3.16787	Sterimol/B3: 3.56568
Sterimol/B4: 8.05395	Sterimol/L: 13.855

Surface and Volume Properties
Accessible surface: 498.865	Positive charged surface: 346.491	Negative charged surface: 152.374	Volume: 267.5
Hydrophobic surface: 410.727	Hydrophilic surface: 88.138

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03030956
PUBCHEM-ZINC03640251