MMsINC Database Search


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MMsINC code: MMs00485285

Type: Neutral
Formula: C₇H₁₃N₃O₄S

SMILES:

SCC(NC(=O)CN)C(=O)NCC(O)=O

InChI:

InChI=1/C7H13N3O4S/c8-1-5(11)10-4(3-15)7(14)9-2-6(12)13/h4,15H,1-3,8H2,(H,9,14)(H,10,11)(H,12,13)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2345 kcal/mol

Physical Properties
Molecular Weight: 235.264 g/mol	logS: -0.61134	SlogP: -2.4395	Reactive groups: 1

Topological Properties
Globularity: 0.0503659	Sterimol/B1: 2.56982	Sterimol/B2: 3.40647	Sterimol/B3: 3.4618
Sterimol/B4: 5.10192	Sterimol/L: 15.0787

Surface and Volume Properties
Accessible surface: 440.236	Positive charged surface: 300.545	Negative charged surface: 139.691	Volume: 198.375
Hydrophobic surface: 158.999	Hydrophilic surface: 281.237

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.