MMsINC Database Search


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MMsINC code: MMs00598741

Type: Neutral
Formula: C₁₀H₇NO₂S

SMILES:

S=C(N)C1=Cc2c(OC1=O)cccc2

InChI:

InChI=1/C10H7NO2S/c11-9(14)7-5-6-3-1-2-4-8(6)13-10(7)12/h1-5H,(H2,11,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7845 kcal/mol

Physical Properties
Molecular Weight: 205.237 g/mol	logS: -4.11254	SlogP: 1.2751	Reactive groups: 0

Topological Properties
Globularity: 0.00510839	Sterimol/B1: 2.23408	Sterimol/B2: 2.60865	Sterimol/B3: 3.77549
Sterimol/B4: 4.77525	Sterimol/L: 12.0514

Surface and Volume Properties
Accessible surface: 377.25	Positive charged surface: 174.613	Negative charged surface: 202.637	Volume: 178.625
Hydrophobic surface: 200.645	Hydrophilic surface: 176.605

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.