MMsINC Database Search


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MMsINC code: MMs02424889

Type: Neutral
Formula: C₁₅H₁₇NO₂S

SMILES:

s1c2c(cc1C(OC1CCCN(C1)C)=O)cccc2

InChI:

InChI=1/C15H17NO2S/c1-16-8-4-6-12(10-16)18-15(17)14-9-11-5-2-3-7-13(11)19-14/h2-3,5,7,9,12H,4,6,8,10H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7147 kcal/mol

Physical Properties
Molecular Weight: 275.372 g/mol	logS: -3.87023	SlogP: 3.1523	Reactive groups: 0

Topological Properties
Globularity: 0.0525495	Sterimol/B1: 2.41286	Sterimol/B2: 2.53627	Sterimol/B3: 4.19856
Sterimol/B4: 5.79232	Sterimol/L: 16.1777

Surface and Volume Properties
Accessible surface: 516.965	Positive charged surface: 332.074	Negative charged surface: 179.197	Volume: 265
Hydrophobic surface: 481.951	Hydrophilic surface: 35.014

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs02424890
NCID-ZINC04990948