MMsINC Database Search


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MMsINC code: MMs01995997

Type: Neutral
Formula: C₁₆H₁₉N₂O₃S+

SMILES:

S(=O)(=O)(\N=C(\O)/C([n+]1ccccc1)CCC)c1ccccc1

InChI:

InChI=1/C16H18N2O3S/c1-2-9-15(18-12-7-4-8-13-18)16(19)17-22(20,21)14-10-5-3-6-11-14/h3-8,10-13,15H,2,9H2,1H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0007 kcal/mol

Physical Properties
Molecular Weight: 319.405 g/mol	logS: -3.17812	SlogP: 2.7562	Reactive groups: 0

Topological Properties
Globularity: 0.166661	Sterimol/B1: 2.12675	Sterimol/B2: 2.34159	Sterimol/B3: 5.7635
Sterimol/B4: 8.16315	Sterimol/L: 14.9026

Surface and Volume Properties
Accessible surface: 554.094	Positive charged surface: 320.043	Negative charged surface: 234.051	Volume: 299.5
Hydrophobic surface: 428.949	Hydrophilic surface: 125.145

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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: no related molecules available.