MMsINC Database Search


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MMsINC code: MMs00482397

Type: Ionized
Formula: C₇H₁₃N₂O₃S-

SMILES:

S(CCC(N)C(=O)NCC(=O)[O-])C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5313 kcal/mol

Physical Properties
Molecular Weight: 205.258 g/mol	logS: -0.90441	SlogP: -2.0671	Reactive groups: 0

Topological Properties
Globularity: 0.0634008	Sterimol/B1: 2.85019	Sterimol/B2: 3.05842	Sterimol/B3: 3.28285
Sterimol/B4: 5.19282	Sterimol/L: 14.665

Surface and Volume Properties
Accessible surface: 425.272	Positive charged surface: 242.108	Negative charged surface: 183.164	Volume: 188.625
Hydrophobic surface: 194.006	Hydrophilic surface: 231.266

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00482396
BACHEM-ZINC01593212