MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02242338

Type: Neutral
Formula: C₉H₁₄NO₃PS

SMILES:

S(Cc1ccccc1)CC(P(O)(O)=O)N

InChI:

InChI=1/C9H14NO3PS/c10-9(14(11,12)13)7-15-6-8-4-2-1-3-5-8/h1-5,9H,6-7,10H2,(H2,11,12,13)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1148 kcal/mol

Physical Properties
Molecular Weight: 247.255 g/mol	logS: -1.25289	SlogP: 0.5785	Reactive groups: 0

Topological Properties
Globularity: 0.101735	Sterimol/B1: 2.519	Sterimol/B2: 3.8058	Sterimol/B3: 4.14685
Sterimol/B4: 4.29499	Sterimol/L: 13.7574

Surface and Volume Properties
Accessible surface: 453.951	Positive charged surface: 277.206	Negative charged surface: 176.745	Volume: 218.25
Hydrophobic surface: 267.876	Hydrophilic surface: 186.075

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.