MMsINC Database Search


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MMsINC code: MMs02860350

Type: Ionized
Formula: C₆H₁₅N₂O₂S+

SMILES:

S(CCC([NH3+])C(=O)[O-])CC[NH3+]

InChI:

InChI=1/C6H14N2O2S/c7-2-4-11-3-1-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.0244 kcal/mol

Physical Properties
Molecular Weight: 179.264 g/mol	logS: -0.37442	SlogP: -3.288	Reactive groups: 0

Topological Properties
Globularity: 0.0476997	Sterimol/B1: 2.80488	Sterimol/B2: 3.15048	Sterimol/B3: 3.20005
Sterimol/B4: 4.09062	Sterimol/L: 13.8393

Surface and Volume Properties
Accessible surface: 397.483	Positive charged surface: 297.629	Negative charged surface: 99.8545	Volume: 173
Hydrophobic surface: 141.872	Hydrophilic surface: 255.611

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 2
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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Parent related molecule:

MMs02860349
PUBCHEM-ZINC02033976