MMsINC Database Search


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MMsINC code: MMs00259400

Type: Neutral
Formula: C₁₁H₁₄NO₃S₃+

SMILES:

s1c2c([n+](CCCS(O)(=O)=O)c1SC)cccc2

InChI:

InChI=1/C11H13NO3S3/c1-16-11-12(7-4-8-18(13,14)15)9-5-2-3-6-10(9)17-11/h2-3,5-6H,4,7-8H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8559 kcal/mol

Physical Properties
Molecular Weight: 304.435 g/mol	logS: -3.78507	SlogP: 1.8893	Reactive groups: 0

Topological Properties
Globularity: 0.081288	Sterimol/B1: 2.47909	Sterimol/B2: 3.21555	Sterimol/B3: 3.31185
Sterimol/B4: 9.74593	Sterimol/L: 13.7726

Surface and Volume Properties
Accessible surface: 498.714	Positive charged surface: 245.72	Negative charged surface: 252.995	Volume: 253.25
Hydrophobic surface: 326.045	Hydrophilic surface: 172.669

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

MMs00259401
ASINEX-ZINC01881566