MMsINC Database Search


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MMsINC code: MMs03804813

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8739 kcal/mol

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

Topological Properties
Globularity: 0.109417	Sterimol/B1: 2.61215	Sterimol/B2: 3.45583	Sterimol/B3: 4.19552
Sterimol/B4: 4.39998	Sterimol/L: 13.3847

Surface and Volume Properties
Accessible surface: 457.165	Positive charged surface: 279.467	Negative charged surface: 177.698	Volume: 217.125
Hydrophobic surface: 265.229	Hydrophilic surface: 191.936

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

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Ions/Tautomers related molecules: no related molecules available.