MMsINC Database Search


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MMsINC code: MMs02553492

Type: Neutral
Formula: C₁₁H₉NO₂S

SMILES:

S=C(Cc1c2c([nH]c1)cccc2)C(O)=O

InChI:

InChI=1/C11H9NO2S/c13-11(14)10(15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9857 kcal/mol

Physical Properties
Molecular Weight: 219.264 g/mol	logS: -3.29028	SlogP: 2.16487	Reactive groups: 0

Topological Properties
Globularity: 0.0777945	Sterimol/B1: 2.54663	Sterimol/B2: 2.89	Sterimol/B3: 4.29845
Sterimol/B4: 6.39631	Sterimol/L: 12.5789

Surface and Volume Properties
Accessible surface: 407.799	Positive charged surface: 210.385	Negative charged surface: 194.617	Volume: 197.375
Hydrophobic surface: 214.999	Hydrophilic surface: 192.8

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02553493
OTAVA-ZINC00021461