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MMsINC code: MMs01000453

Type: Ionized
Formula: C₁₆H₁₅N₂O₃S₂-

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)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.1587 kcal/mol

Physical Properties
Molecular Weight: 347.439 g/mol	logS: -5.83268	SlogP: 2.27568	Reactive groups: 0

Topological Properties
Globularity: 0.189127	Sterimol/B1: 4.24514	Sterimol/B2: 4.33327	Sterimol/B3: 5.11339
Sterimol/B4: 7.24015	Sterimol/L: 13.0734

Surface and Volume Properties
Accessible surface: 549.215	Positive charged surface: 268.729	Negative charged surface: 280.486	Volume: 311.125
Hydrophobic surface: 245.533	Hydrophilic surface: 303.682

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs01000452
CHEMDIV-ZINC06720931