MMsINC Database Search


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MMsINC code: MMs03210387

Type: Ionized
Formula: C₉H₁₈NO₂S-

SMILES:

[S-]CC([NH2+]C(CCCC)C)C(=O)[O-]

InChI:

InChI=1/C9H19NO2S/c1-3-4-5-7(2)10-8(6-13)9(11)12/h7-8,10,13H,3-6H2,1-2H3,(H,11,12)/p-1/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.42298 kcal/mol

Physical Properties
Molecular Weight: 204.314 g/mol	logS: -2.59827	SlogP: -1.2061	Reactive groups: 0

Topological Properties
Globularity: 0.0892926	Sterimol/B1: 3.13063	Sterimol/B2: 3.58132	Sterimol/B3: 4.23358
Sterimol/B4: 5.52538	Sterimol/L: 13.3385

Surface and Volume Properties
Accessible surface: 424.124	Positive charged surface: 253.109	Negative charged surface: 171.015	Volume: 209.375
Hydrophobic surface: 251.759	Hydrophilic surface: 172.365

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 3	Basic groups: 1
Chiral centers: 2

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:

MMs03210386
PUBCHEM-ZINC05138396