MMsINC Database Search


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MMsINC code: MMs02813933

Type: Neutral
Formula: C₇H₁₄N₂O₃S

SMILES:

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

InChI:

InChI=1/C7H14N2O3S/c1-3-12-6(10)5(8)4-13-7(11)9-2/h5H,3-4,8H2,1-2H3,(H,9,11)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.5651 kcal/mol

Physical Properties
Molecular Weight: 206.266 g/mol	logS: -1.23769	SlogP: -0.0506	Reactive groups: 0

Topological Properties
Globularity: 0.0433406	Sterimol/B1: 2.32904	Sterimol/B2: 2.65318	Sterimol/B3: 3.26853
Sterimol/B4: 6.43068	Sterimol/L: 14.7581

Surface and Volume Properties
Accessible surface: 436.056	Positive charged surface: 318.723	Negative charged surface: 117.333	Volume: 190
Hydrophobic surface: 239.247	Hydrophilic surface: 196.809

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.