MMsINC Database Search


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MMsINC code: MMs02332752

Type: Neutral
Formula: C₁₀H₇NO₃S

SMILES:

SC(=O)CN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C10H7NO3S/c12-8(15)5-11-9(13)6-3-1-2-4-7(6)10(11)14/h1-4H,5H2,(H,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3059 kcal/mol

Physical Properties
Molecular Weight: 221.236 g/mol	logS: -3.3105	SlogP: 0.739	Reactive groups: 0

Topological Properties
Globularity: 0.0710402	Sterimol/B1: 2.98454	Sterimol/B2: 3.17452	Sterimol/B3: 3.30643
Sterimol/B4: 4.68906	Sterimol/L: 13.0008

Surface and Volume Properties
Accessible surface: 398.767	Positive charged surface: 183.769	Negative charged surface: 214.998	Volume: 185.125
Hydrophobic surface: 225.668	Hydrophilic surface: 173.099

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.