MMsINC Database Search


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MMsINC code: MMs02365557

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.517 kcal/mol

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

Topological Properties
Globularity: 0.0592738	Sterimol/B1: 2.1549	Sterimol/B2: 2.75663	Sterimol/B3: 3.50649
Sterimol/B4: 7.61414	Sterimol/L: 12.842

Surface and Volume Properties
Accessible surface: 463.907	Positive charged surface: 301.676	Negative charged surface: 162.231	Volume: 219.75
Hydrophobic surface: 257.528	Hydrophilic surface: 206.379

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

MMs02365558
NCID-ZINC01757776