MMsINC Database Search


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MMsINC code: MMs02593920

Type: Ionized
Formula: C₁₇H₁₈NO₄S₂-

SMILES:

S1\C(=C\c2ccc(OCC)cc2)\C(=O)N(C(CCC)C(=O)[O-])C1=S

InChI:

InChI=1/C17H19NO4S2/c1-3-5-13(16(20)21)18-15(19)14(24-17(18)23)10-11-6-8-12(9-7-11)22-4-2/h6-10,13H,3-5H2,1-2H3,(H,20,21)/p-1/b14-10-/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5695 kcal/mol

Physical Properties
Molecular Weight: 364.466 g/mol	logS: -5.91603	SlogP: 2.2051	Reactive groups: 0

Topological Properties
Globularity: 0.0409385	Sterimol/B1: 2.51043	Sterimol/B2: 4.44133	Sterimol/B3: 4.46953
Sterimol/B4: 7.61899	Sterimol/L: 18.6069

Surface and Volume Properties
Accessible surface: 621.535	Positive charged surface: 331.014	Negative charged surface: 290.521	Volume: 332.375
Hydrophobic surface: 378.175	Hydrophilic surface: 243.36

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs02593919
OTAVA-ZINC05373630