MMsINC Database Search


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MMsINC code: MMs01317977

Type: Neutral
Formula: C₁₃H₁₄N₂O₃S₃

SMILES:

s1c2cc(OC)ccc2nc1NC(=O)CSC(=S)OCC

InChI:

InChI=1/C13H14N2O3S3/c1-3-18-13(19)20-7-11(16)15-12-14-9-5-4-8(17-2)6-10(9)21-12/h4-6H,3,7H2,1-2H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2901 kcal/mol

Physical Properties
Molecular Weight: 342.464 g/mol	logS: -5.9607	SlogP: 3.298	Reactive groups: 0

Topological Properties
Globularity: 0.00561303	Sterimol/B1: 2.27957	Sterimol/B2: 2.375	Sterimol/B3: 2.37586
Sterimol/B4: 6.03987	Sterimol/L: 21.4879

Surface and Volume Properties
Accessible surface: 585.252	Positive charged surface: 337.955	Negative charged surface: 247.297	Volume: 292.125
Hydrophobic surface: 373.15	Hydrophilic surface: 212.102

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.