MMsINC Database Search


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MMsINC code: MMs03417694

Type: Neutral
Formula: C₇H₁₄N₂O₃S

SMILES:

S(CC(N)C(OC)=O)C(=O)NCC

InChI:

InChI=1/C7H14N2O3S/c1-3-9-7(11)13-4-5(8)6(10)12-2/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)=15.6209 kcal/mol

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

Topological Properties
Globularity: 0.0330716	Sterimol/B1: 2.88378	Sterimol/B2: 2.94717	Sterimol/B3: 3.62623
Sterimol/B4: 4.45524	Sterimol/L: 15.1464

Surface and Volume Properties
Accessible surface: 438.334	Positive charged surface: 319.892	Negative charged surface: 118.442	Volume: 190.5
Hydrophobic surface: 241.039	Hydrophilic surface: 197.295

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.