MMsINC Database Search


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MMsINC code: MMs03076085

Type: Neutral
Formula: C₁₆H₂₃NO₃S₂

SMILES:

S(CCC(NC(=O)C(Cc1ccccc1C)CS)C(O)=O)C

InChI:

InChI=1/C16H23NO3S2/c1-11-5-3-4-6-12(11)9-13(10-21)15(18)17-14(16(19)20)7-8-22-2/h3-6,13-14,21H,7-10H2,1-2H3,(H,17,18)(H,19,20)/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4278 kcal/mol

Physical Properties
Molecular Weight: 341.496 g/mol	logS: -4.00083	SlogP: 2.40599	Reactive groups: 1

Topological Properties
Globularity: 0.0973974	Sterimol/B1: 2.25623	Sterimol/B2: 4.64571	Sterimol/B3: 5.21299
Sterimol/B4: 7.607	Sterimol/L: 15.8789

Surface and Volume Properties
Accessible surface: 594.416	Positive charged surface: 352.761	Negative charged surface: 241.655	Volume: 324.5
Hydrophobic surface: 415.097	Hydrophilic surface: 179.319

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs03076086
PUBCHEM-ZINC03785123