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MMsINC code: MMs02594616

Type: Neutral
Formula: C₁₃H₁₄N₂O₃S₂

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)/b10-7-/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9265 kcal/mol

Physical Properties
Molecular Weight: 310.398 g/mol	logS: -3.87413	SlogP: 2.4692	Reactive groups: 0

Topological Properties
Globularity: 0.104984	Sterimol/B1: 2.49513	Sterimol/B2: 4.35214	Sterimol/B3: 4.37612
Sterimol/B4: 7.45796	Sterimol/L: 14.7638

Surface and Volume Properties
Accessible surface: 506.774	Positive charged surface: 245.185	Negative charged surface: 261.589	Volume: 267.875
Hydrophobic surface: 263.401	Hydrophilic surface: 243.373

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02594617
OTAVA-ZINC05374591