MMsINC Database Search


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MMsINC code: MMs02581901

Type: Ionized
Formula: C₁₆H₁₆NO₄S₂-

SMILES:

S1\C(=C\c2cc(OC)ccc2)\C(=O)N(C(CCC)C(=O)[O-])C1=S

InChI:

InChI=1/C16H17NO4S2/c1-3-5-12(15(19)20)17-14(18)13(23-16(17)22)9-10-6-4-7-11(8-10)21-2/h4,6-9,12H,3,5H2,1-2H3,(H,19,20)/p-1/b13-9-/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6378 kcal/mol

Physical Properties
Molecular Weight: 350.439 g/mol	logS: -5.58882	SlogP: 1.815	Reactive groups: 0

Topological Properties
Globularity: 0.0563052	Sterimol/B1: 2.39328	Sterimol/B2: 3.02451	Sterimol/B3: 5.95679
Sterimol/B4: 7.60552	Sterimol/L: 17.0013

Surface and Volume Properties
Accessible surface: 587.911	Positive charged surface: 312.684	Negative charged surface: 275.227	Volume: 314.875
Hydrophobic surface: 361.294	Hydrophilic surface: 226.617

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

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Parent related molecule:

MMs02581900
OTAVA-ZINC03071872