MMsINC Database Search


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MMsINC code: MMs03101957

Type: Neutral
Formula: C₁₆H₁₉NO₂S

SMILES:

s1cccc1Cc1ccccc1OCC1OCCNC1

InChI:

InChI=1/C16H19NO2S/c1-2-6-16(19-12-14-11-17-7-8-18-14)13(4-1)10-15-5-3-9-20-15/h1-6,9,14,17H,7-8,10-12H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7104 kcal/mol

Physical Properties
Molecular Weight: 289.399 g/mol	logS: -3.10328	SlogP: 2.70607	Reactive groups: 0

Topological Properties
Globularity: 0.0842491	Sterimol/B1: 2.62826	Sterimol/B2: 2.92879	Sterimol/B3: 3.98935
Sterimol/B4: 8.47495	Sterimol/L: 13.1232

Surface and Volume Properties
Accessible surface: 520.573	Positive charged surface: 360.067	Negative charged surface: 160.507	Volume: 282.375
Hydrophobic surface: 488.716	Hydrophilic surface: 31.857

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

MMs03101958
PUBCHEM-ZINC04214395