MMsINC Database Search


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MMsINC code: MMs03404315

Type: Neutral
Formula: C₆H₁₅N₃O₃S

SMILES:

SC(O)(NCCCC(N)C(O)=O)N

InChI:

InChI=1/C6H15N3O3S/c7-4(5(10)11)2-1-3-9-6(8,12)13/h4,9,12-13H,1-3,7-8H2,(H,10,11)/t4-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-55.0025 kcal/mol

Physical Properties
Molecular Weight: 209.27 g/mol	logS: -0.09338	SlogP: -1.7398	Reactive groups: 1

Topological Properties
Globularity: 0.0650522	Sterimol/B1: 2.53068	Sterimol/B2: 3.34228	Sterimol/B3: 3.70586
Sterimol/B4: 3.84479	Sterimol/L: 13.5505

Surface and Volume Properties
Accessible surface: 419.997	Positive charged surface: 271.195	Negative charged surface: 148.802	Volume: 186.375
Hydrophobic surface: 115.777	Hydrophilic surface: 304.22

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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.