MMsINC Database Search


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MMsINC code: MMs02594617

Type: Ionized
Formula: C₁₃H₁₃N₂O₃S₂-

SMILES:

S1\C(=C\c2[nH]ccc2)\C(=O)N(C(CCC)C(=O)[O-])C1=S

InChI:

InChI=1/C13H14N2O3S2/c1-2-4-9(12(17)18)15-11(16)10(20-13(15)19)7-8-5-3-6-14-8/h3,5-7,9,14H,2,4H2,1H3,(H,17,18)/p-1/b10-7-/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2807 kcal/mol

Physical Properties
Molecular Weight: 309.39 g/mol	logS: -4.13458	SlogP: 1.1345	Reactive groups: 0

Topological Properties
Globularity: 0.0909792	Sterimol/B1: 2.53684	Sterimol/B2: 3.93877	Sterimol/B3: 4.4509
Sterimol/B4: 7.30488	Sterimol/L: 14.8977

Surface and Volume Properties
Accessible surface: 517.578	Positive charged surface: 227.174	Negative charged surface: 290.405	Volume: 270.75
Hydrophobic surface: 265.744	Hydrophilic surface: 251.834

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

search links for this molecule:

Parent related molecule:

MMs02594616
OTAVA-ZINC05374591