MMsINC Database Search


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MMsINC code: MMs01580909

Type: Neutral
Formula: C₁₆H₂₂N₂O₅S₂

SMILES:

S(=O)(=O)(NC(CCSC)C(=O)NC1CC1)c1cc2OCCOc2cc1

InChI:

InChI=1/C16H22N2O5S2/c1-24-9-6-13(16(19)17-11-2-3-11)18-25(20,21)12-4-5-14-15(10-12)23-8-7-22-14/h4-5,10-11,13,18H,2-3,6-9H2,1H3,(H,17,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1428 kcal/mol

Physical Properties
Molecular Weight: 386.493 g/mol	logS: -3.39106	SlogP: 1.1364	Reactive groups: 0

Topological Properties
Globularity: 0.219596	Sterimol/B1: 2.15308	Sterimol/B2: 2.34436	Sterimol/B3: 7.69029
Sterimol/B4: 8.93734	Sterimol/L: 15.8148

Surface and Volume Properties
Accessible surface: 628.023	Positive charged surface: 387.693	Negative charged surface: 240.329	Volume: 342
Hydrophobic surface: 412.729	Hydrophilic surface: 215.294

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.