MMsINC Database Search


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MMsINC code: MMs03872414

Type: Neutral
Formula: C₉H₁₁NO₃S₂

SMILES:

S(S)(=O)(=O)c1cc(ccc1NC(=O)C)C

InChI:

InChI=1/C9H11NO3S2/c1-6-3-4-8(10-7(2)11)9(5-6)15(12,13)14/h3-5H,1-2H3,(H,10,11)(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0983 kcal/mol

Physical Properties
Molecular Weight: 245.323 g/mol	logS: -3.30932	SlogP: 1.57192	Reactive groups: 0

Topological Properties
Globularity: 0.0443016	Sterimol/B1: 2.917	Sterimol/B2: 3.25489	Sterimol/B3: 3.44974
Sterimol/B4: 7.23575	Sterimol/L: 11.9584

Surface and Volume Properties
Accessible surface: 427.015	Positive charged surface: 203.541	Negative charged surface: 223.474	Volume: 203.625
Hydrophobic surface: 280.463	Hydrophilic surface: 146.552

Pharmacophoric Properties
Hydrogen bond donors: 1	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.