MMsINC Database Search


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MMsINC code: MMs01725503

Type: Neutral
Formula: C₉H₂₃NO₃PS+

SMILES:

S(P(OCC)(OCC)=O)CC[N+](C)(C)C

InChI:

InChI=1/C9H23NO3PS/c1-6-12-14(11,13-7-2)15-9-8-10(3,4)5/h6-9H2,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.242 kcal/mol

Physical Properties
Molecular Weight: 256.327 g/mol	logS: -1.13711	SlogP: 1.5367	Reactive groups: 0

Topological Properties
Globularity: 0.185829	Sterimol/B1: 2.35663	Sterimol/B2: 2.57435	Sterimol/B3: 5.14009
Sterimol/B4: 7.95475	Sterimol/L: 11.7472

Surface and Volume Properties
Accessible surface: 478.506	Positive charged surface: 358.275	Negative charged surface: 120.231	Volume: 252.25
Hydrophobic surface: 307.139	Hydrophilic surface: 171.367

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Ions/Tautomers related molecules: no related molecules available.