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MMsINC code: MMs03522931

Type: Neutral
Formula: C₁₂H₁₀N₂O₃S₂

SMILES:

S1CC(N=C1c1sc2c(n1)c(cc(O)c2)C)C(O)=O

InChI:

InChI=1/C12H10N2O3S2/c1-5-2-6(15)3-8-9(5)14-11(19-8)10-13-7(4-18-10)12(16)17/h2-3,7,15H,4H2,1H3,(H,16,17)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.549 kcal/mol

Physical Properties
Molecular Weight: 294.355 g/mol	logS: -3.29253	SlogP: 2.25692	Reactive groups: 0

Topological Properties
Globularity: 0.0279976	Sterimol/B1: 1.99045	Sterimol/B2: 2.92903	Sterimol/B3: 3.27368
Sterimol/B4: 6.79451	Sterimol/L: 15.3131

Surface and Volume Properties
Accessible surface: 492.823	Positive charged surface: 270.275	Negative charged surface: 222.548	Volume: 244.25
Hydrophobic surface: 268.38	Hydrophilic surface: 224.443

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs03522932
PUBCHEM-ZINC06070034