MMsINC Database Search


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MMsINC code: MMs03507038

Type: Neutral
Formula: C₁₁H₁₆N₂O₄S₂

SMILES:

S1C2N(C(=O)C2C(O)C)C(C(O)=O)=C1SCCCN

InChI:

InChI=1/C11H16N2O4S2/c1-5(14)6-8(15)13-7(10(16)17)11(19-9(6)13)18-4-2-3-12/h5-6,9,14H,2-4,12H2,1H3,(H,16,17)/t5-,6-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.674 kcal/mol

Physical Properties
Molecular Weight: 304.391 g/mol	logS: -2.28229	SlogP: 0.2342	Reactive groups: 0

Topological Properties
Globularity: 0.0891391	Sterimol/B1: 2.16285	Sterimol/B2: 2.21664	Sterimol/B3: 5.32091
Sterimol/B4: 7.83207	Sterimol/L: 13.9913

Surface and Volume Properties
Accessible surface: 501.111	Positive charged surface: 308.802	Negative charged surface: 153.94	Volume: 258.5
Hydrophobic surface: 207.768	Hydrophilic surface: 293.343

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.