MMsINC Database Search


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MMsINC code: MMs02234902

Type: Neutral
Formula: C₉H₁₇N₃O₄S

SMILES:

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

InChI:

InChI=1/C9H17N3O4S/c1-17-3-2-5(10)8(14)12-6(9(15)16)4-7(11)13/h5-6H,2-4,10H2,1H3,(H2,11,13)(H,12,14)(H,15,16)/t5-,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0397 kcal/mol

Physical Properties
Molecular Weight: 263.318 g/mol	logS: -0.80444	SlogP: -1.4884	Reactive groups: 0

Topological Properties
Globularity: 0.0541513	Sterimol/B1: 2.59857	Sterimol/B2: 3.39389	Sterimol/B3: 4.10989
Sterimol/B4: 5.77124	Sterimol/L: 14.369

Surface and Volume Properties
Accessible surface: 493.166	Positive charged surface: 313.461	Negative charged surface: 179.705	Volume: 233.5
Hydrophobic surface: 187.428	Hydrophilic surface: 305.738

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.