MMsINC Database Search


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MMsINC code: MMs01924531

Type: Ionized
Formula: C₁₇H₁₅N₂O₃S₂-

SMILES:

S1\C(=C\c2c3c(n(c2)C)cccc3)\C(=O)N(C(CC)C(=O)[O-])C1=S

InChI:

InChI=1/C17H16N2O3S2/c1-3-12(16(21)22)19-15(20)14(24-17(19)23)8-10-9-18(2)13-7-5-4-6-11(10)13/h4-9,12H,3H2,1-2H3,(H,21,22)/p-1/b14-8-/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7139 kcal/mol

Physical Properties
Molecular Weight: 359.45 g/mol	logS: -5.20713	SlogP: 2.2672	Reactive groups: 0

Topological Properties
Globularity: 0.0465557	Sterimol/B1: 2.86095	Sterimol/B2: 3.43851	Sterimol/B3: 4.88022
Sterimol/B4: 6.7307	Sterimol/L: 16.1547

Surface and Volume Properties
Accessible surface: 578.813	Positive charged surface: 276.385	Negative charged surface: 296.737	Volume: 318.625
Hydrophobic surface: 354.856	Hydrophilic surface: 223.957

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01924530
IBS-ZINC05149722