MMsINC Database Search


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MMsINC code: MMs01649954

Type: Neutral
Formula: C₁₆H₁₄N₂O₂S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C

InChI:

InChI=1/C16H14N2O2S/c1-11-10-16(18-15-5-3-2-4-14(11)15)12-6-8-13(9-7-12)21(17,19)20/h2-10H,1H3,(H2,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2527 kcal/mol

Physical Properties
Molecular Weight: 298.366 g/mol	logS: -5.06913	SlogP: 2.85762	Reactive groups: 0

Topological Properties
Globularity: 0.02049	Sterimol/B1: 2.22954	Sterimol/B2: 2.8883	Sterimol/B3: 3.10282
Sterimol/B4: 7.40162	Sterimol/L: 16.1952

Surface and Volume Properties
Accessible surface: 512.095	Positive charged surface: 255.253	Negative charged surface: 245.94	Volume: 270.375
Hydrophobic surface: 361.131	Hydrophilic surface: 150.964

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

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

MMs01649955
ENAMINE-ZINC06025109