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MMsINC code: MMs01014778

Type: Neutral
Formula: C₁₅H₁₈N₂O₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc2c(n(cc2)C(C(O)=O)C)cc1

InChI:

InChI=1/C15H18N2O4S/c1-11(15(18)19)17-9-6-12-10-13(4-5-14(12)17)22(20,21)16-7-2-3-8-16/h4-6,9-11H,2-3,7-8H2,1H3,(H,18,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5319 kcal/mol

Physical Properties
Molecular Weight: 322.385 g/mol	logS: -2.35778	SlogP: 2.1669	Reactive groups: 0

Topological Properties
Globularity: 0.112025	Sterimol/B1: 2.3265	Sterimol/B2: 2.57779	Sterimol/B3: 5.77465
Sterimol/B4: 6.28422	Sterimol/L: 15.8483

Surface and Volume Properties
Accessible surface: 536.662	Positive charged surface: 321.643	Negative charged surface: 209.149	Volume: 290.75
Hydrophobic surface: 363.021	Hydrophilic surface: 173.641

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01014779
CHEMDIV-ZINC06751708