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MMsINC code: MMs00263608

Type: Neutral
Formula: C₆H₁₂N₂O₃S

SMILES:

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

InChI:

InChI=1/C6H12N2O3S/c1-12-3-2-4(5(9)10)8-6(7)11/h4H,2-3H2,1H3,(H,9,10)(H3,7,8,11)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.92202 kcal/mol

Physical Properties
Molecular Weight: 192.239 g/mol	logS: -0.89981	SlogP: -0.139	Reactive groups: 0

Topological Properties
Globularity: 0.083626	Sterimol/B1: 2.9647	Sterimol/B2: 3.16555	Sterimol/B3: 4.17699
Sterimol/B4: 5.29065	Sterimol/L: 11.4852

Surface and Volume Properties
Accessible surface: 390.179	Positive charged surface: 239.503	Negative charged surface: 150.676	Volume: 169.75
Hydrophobic surface: 147.725	Hydrophilic surface: 242.454

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

MMs00263609
ASINEX-ZINC02087309