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MMsINC code: MMs02860060

Type: Neutral
Formula: C₈H₁₄N₂O₃S₂

SMILES:

S(CC(NC(=O)C)C(O)=O)C(=S)N(C)C

InChI:

InChI=1/C8H14N2O3S2/c1-5(11)9-6(7(12)13)4-15-8(14)10(2)3/h6H,4H2,1-3H3,(H,9,11)(H,12,13)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4331 kcal/mol

Physical Properties
Molecular Weight: 250.343 g/mol	logS: -2.35263	SlogP: 0.1554	Reactive groups: 0

Topological Properties
Globularity: 0.0628393	Sterimol/B1: 2.16842	Sterimol/B2: 2.85554	Sterimol/B3: 3.7342
Sterimol/B4: 7.58579	Sterimol/L: 12.9212

Surface and Volume Properties
Accessible surface: 458.367	Positive charged surface: 297.876	Negative charged surface: 160.492	Volume: 220.375
Hydrophobic surface: 254.697	Hydrophilic surface: 203.67

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02860061
PUBCHEM-ZINC02033573