MMsINC Database Search


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MMsINC code: MMs02241063

Type: Neutral
Formula: C₁₀H₁₆NO₃PS

SMILES:

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

InChI:

InChI=1/C10H16NO3PS/c11-10(15(12,13)14)6-7-16-8-9-4-2-1-3-5-9/h1-5,10H,6-8,11H2,(H2,12,13,14)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.8495 kcal/mol

Physical Properties
Molecular Weight: 261.282 g/mol	logS: -1.45466	SlogP: 0.9686	Reactive groups: 0

Topological Properties
Globularity: 0.0656885	Sterimol/B1: 2.83355	Sterimol/B2: 3.6529	Sterimol/B3: 3.69634
Sterimol/B4: 4.22378	Sterimol/L: 15.3926

Surface and Volume Properties
Accessible surface: 487.448	Positive charged surface: 291.554	Negative charged surface: 195.894	Volume: 234.625
Hydrophobic surface: 276.644	Hydrophilic surface: 210.804

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.