MMsINC Database Search


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MMsINC code: MMs03289162

Type: Neutral
Formula: C₅H₁₀N₂O₃S

SMILES:

S(CCC(N)C(O)=O)C(=O)N

InChI:

InChI=1/C5H10N2O3S/c6-3(4(8)9)1-2-11-5(7)10/h3H,1-2,6H2,(H2,7,10)(H,8,9)/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.436052 kcal/mol

Physical Properties
Molecular Weight: 178.212 g/mol	logS: -0.80591	SlogP: -0.3997	Reactive groups: 0

Topological Properties
Globularity: 0.0582985	Sterimol/B1: 2.57161	Sterimol/B2: 2.74359	Sterimol/B3: 3.18824
Sterimol/B4: 4.17321	Sterimol/L: 12.4082

Surface and Volume Properties
Accessible surface: 363.559	Positive charged surface: 228.03	Negative charged surface: 135.529	Volume: 152.125
Hydrophobic surface: 71.0415	Hydrophilic surface: 292.5175

Pharmacophoric Properties
Hydrogen bond donors: 4	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: no related molecules available.