MMsINC Database Search


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MMsINC code: MMs01182764

Type: Neutral
Formula: C₁₆H₁₆N₂O₃S

SMILES:

S(=O)(=O)(CC)c1cc2nc(oc2cc1)-c1cccc(N)c1C

InChI:

InChI=1/C16H16N2O3S/c1-3-22(19,20)11-7-8-15-14(9-11)18-16(21-15)12-5-4-6-13(17)10(12)2/h4-9H,3,17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0047 kcal/mol

Physical Properties
Molecular Weight: 316.381 g/mol	logS: -5.0498	SlogP: 3.17902	Reactive groups: 0

Topological Properties
Globularity: 0.0558948	Sterimol/B1: 2.40332	Sterimol/B2: 3.97225	Sterimol/B3: 4.50823
Sterimol/B4: 5.05042	Sterimol/L: 16.9658

Surface and Volume Properties
Accessible surface: 541.991	Positive charged surface: 311.477	Negative charged surface: 230.514	Volume: 285.125
Hydrophobic surface: 380.318	Hydrophilic surface: 161.673

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: no related molecules available.