MMsINC Database Search


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MMsINC code: MMs02549107

Type: Neutral
Formula: C₁₁H₁₀N₂O₃S

SMILES:

S(CC(O)=O)C=1NC(=O)c2cc(ccc2N=1)C

InChI:

InChI=1/C11H10N2O3S/c1-6-2-3-8-7(4-6)10(16)13-11(12-8)17-5-9(14)15/h2-4H,5H2,1H3,(H,14,15)(H,12,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.9965 kcal/mol

Physical Properties
Molecular Weight: 250.278 g/mol	logS: -3.70905	SlogP: 1.54372	Reactive groups: 0

Topological Properties
Globularity: 0.00954065	Sterimol/B1: 2.37648	Sterimol/B2: 2.5121	Sterimol/B3: 3.3705
Sterimol/B4: 5.76131	Sterimol/L: 14.6609

Surface and Volume Properties
Accessible surface: 448.321	Positive charged surface: 250.978	Negative charged surface: 197.342	Volume: 214.25
Hydrophobic surface: 229.321	Hydrophilic surface: 219

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02549108
OAKWOOD-ZINC04243800