MMsINC Database Search


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MMsINC code: MMs00910481

Type: Neutral
Formula: C₁₁H₁₁NO₃S₃

SMILES:

S1C2C(N(c3cc(O)ccc3)C1=S)CS(=O)(=O)C2

InChI:

InChI=1/C11H11NO3S3/c13-8-3-1-2-7(4-8)12-9-5-18(14,15)6-10(9)17-11(12)16/h1-4,9-10,13H,5-6H2/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1131 kcal/mol

Physical Properties
Molecular Weight: 301.411 g/mol	logS: -4.04762	SlogP: 1.3959	Reactive groups: 0

Topological Properties
Globularity: 0.192746	Sterimol/B1: 2.9176	Sterimol/B2: 4.88827	Sterimol/B3: 4.89282
Sterimol/B4: 5.03442	Sterimol/L: 12.3486

Surface and Volume Properties
Accessible surface: 458.323	Positive charged surface: 205.372	Negative charged surface: 252.951	Volume: 238.625
Hydrophobic surface: 225.043	Hydrophilic surface: 233.28

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.