MMsINC Database Search


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MMsINC code: MMs00482985

Type: Neutral
Formula: C₉H₁₇N₃O₄S

SMILES:

S(CCC(NC(=O)CNC(=O)CN)C(O)=O)C

InChI:

InChI=1/C9H17N3O4S/c1-17-3-2-6(9(15)16)12-8(14)5-11-7(13)4-10/h6H,2-5,10H2,1H3,(H,11,13)(H,12,14)(H,15,16)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2069 kcal/mol

Physical Properties
Molecular Weight: 263.318 g/mol	logS: -0.81653	SlogP: -1.6162	Reactive groups: 0

Topological Properties
Globularity: 0.0454593	Sterimol/B1: 2.01254	Sterimol/B2: 2.77946	Sterimol/B3: 3.31434
Sterimol/B4: 9.01807	Sterimol/L: 15.6393

Surface and Volume Properties
Accessible surface: 514.623	Positive charged surface: 340.169	Negative charged surface: 174.454	Volume: 237.375
Hydrophobic surface: 229.716	Hydrophilic surface: 284.907

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.