MMsINC Database Search


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MMsINC code: MMs01687928

Type: Ionized
Formula: C₁₃H₁₉N₂O₃S₂-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CNC(=O)CSC(C)(C)C

InChI:

InChI=1/C13H20N2O3S2/c1-13(2,3)19-9-12(16)15-8-10-4-6-11(7-5-10)20(14,17)18/h4-7H,8-9H2,1-3H3,(H3,14,15,16,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1951 kcal/mol

Physical Properties
Molecular Weight: 315.438 g/mol	logS: -3.75552	SlogP: 2.0725	Reactive groups: 0

Topological Properties
Globularity: 0.0737838	Sterimol/B1: 3.39034	Sterimol/B2: 4.10748	Sterimol/B3: 4.5561
Sterimol/B4: 5.13964	Sterimol/L: 17.1963

Surface and Volume Properties
Accessible surface: 568.486	Positive charged surface: 304.753	Negative charged surface: 263.733	Volume: 287
Hydrophobic surface: 337.221	Hydrophilic surface: 231.265

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	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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Parent related molecule:

MMs01687927
ENAMINE-ZINC06628087