MMsINC Database Search


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MMsINC code: MMs02312922

Type: Neutral
Formula: C₁₀H₁₃NOS₂

SMILES:

S(Cc1ccccc1)C(SCCN)=O

InChI:

InChI=1/C10H13NOS2/c11-6-7-13-10(12)14-8-9-4-2-1-3-5-9/h1-5H,6-8,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.8472 kcal/mol

Physical Properties
Molecular Weight: 227.352 g/mol	logS: -3.47683	SlogP: 2.9981	Reactive groups: 0

Topological Properties
Globularity: 0.026566	Sterimol/B1: 2.99593	Sterimol/B2: 3.18714	Sterimol/B3: 3.61429
Sterimol/B4: 3.61965	Sterimol/L: 16.6655

Surface and Volume Properties
Accessible surface: 462.319	Positive charged surface: 270.901	Negative charged surface: 191.418	Volume: 214.375
Hydrophobic surface: 293.263	Hydrophilic surface: 169.056

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

MMs02312923
NCID-ZINC01678040