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MMsINC code: MMs01000454

Type: Neutral
Formula: C₁₆H₁₆N₂O₃S₂

SMILES:

S1C(NC(=O)C(C#N)=C1SCCCC)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C16H16N2O3S2/c1-2-3-8-22-16-12(9-17)13(19)18-14(23-16)10-4-6-11(7-5-10)15(20)21/h4-7,14H,2-3,8H2,1H3,(H,18,19)(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0113 kcal/mol

Physical Properties
Molecular Weight: 348.447 g/mol	logS: -5.57223	SlogP: 3.61038	Reactive groups: 0

Topological Properties
Globularity: 0.0469635	Sterimol/B1: 2.62924	Sterimol/B2: 2.94346	Sterimol/B3: 3.78875
Sterimol/B4: 9.6575	Sterimol/L: 16.7164

Surface and Volume Properties
Accessible surface: 588.787	Positive charged surface: 330.68	Negative charged surface: 258.107	Volume: 311.5
Hydrophobic surface: 292.773	Hydrophilic surface: 296.014

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01000455
CHEMDIV-ZINC06720932