MMsINC Database Search


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MMsINC code: MMs03133679

Type: Neutral
Formula: C₈H₁₆N₂O₃S

SMILES:

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

InChI:

InChI=1/C8H16N2O3S/c1-14-5-3-6(8(12)13)10-7(11)2-4-9/h6H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.4086 kcal/mol

Physical Properties
Molecular Weight: 220.293 g/mol	logS: -0.52588	SlogP: -0.3423	Reactive groups: 0

Topological Properties
Globularity: 0.0655754	Sterimol/B1: 2.14761	Sterimol/B2: 2.94741	Sterimol/B3: 2.9931
Sterimol/B4: 8.43921	Sterimol/L: 13.6831

Surface and Volume Properties
Accessible surface: 455.397	Positive charged surface: 304.947	Negative charged surface: 150.451	Volume: 206.625
Hydrophobic surface: 226.813	Hydrophilic surface: 228.584

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