MMsINC Database Search


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MMsINC code: MMs02142026

Type: Ionized
Formula: C₁₆H₁₆NO₃S₂-

SMILES:

S1CCSC(C(=O)[O-])=C1C(=O)NC1CCCc2c1cccc2

InChI:

InChI=1/C16H17NO3S2/c18-15(13-14(16(19)20)22-9-8-21-13)17-12-7-3-5-10-4-1-2-6-11(10)12/h1-2,4,6,12H,3,5,7-9H2,(H,17,18)(H,19,20)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2509 kcal/mol

Physical Properties
Molecular Weight: 334.44 g/mol	logS: -5.45768	SlogP: 1.71717	Reactive groups: 0

Topological Properties
Globularity: 0.0921052	Sterimol/B1: 2.72919	Sterimol/B2: 3.81874	Sterimol/B3: 4.19172
Sterimol/B4: 7.31656	Sterimol/L: 14.6874

Surface and Volume Properties
Accessible surface: 534.453	Positive charged surface: 292.985	Negative charged surface: 241.468	Volume: 297.75
Hydrophobic surface: 370.89	Hydrophilic surface: 163.563

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02142025
MAYBRIDGE-ZINC00152241