MMsINC Database Search


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MMsINC code: MMs03364845

Type: Ionized
Formula: C₇H₁₃N₂O₃S-

SMILES:

S(CCNCC(=O)NCC(=O)[O-])C

InChI:

InChI=1/C7H14N2O3S/c1-13-3-2-8-4-6(10)9-5-7(11)12/h8H,2-5H2,1H3,(H,9,10)(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2702 kcal/mol

Physical Properties
Molecular Weight: 205.258 g/mol	logS: -0.77822	SlogP: -2.1949	Reactive groups: 0

Topological Properties
Globularity: 0.0401635	Sterimol/B1: 2.549	Sterimol/B2: 3.05362	Sterimol/B3: 3.47833
Sterimol/B4: 3.56253	Sterimol/L: 16.4778

Surface and Volume Properties
Accessible surface: 435.679	Positive charged surface: 265.992	Negative charged surface: 169.687	Volume: 188.375
Hydrophobic surface: 232.627	Hydrophilic surface: 203.052

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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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Parent related molecule:

MMs03364844
PUBCHEM-ZINC05734531