MMsINC Database Search


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MMsINC code: MMs02857035

Type: Neutral
Formula: C₁₂H₂₁N₂O₂PS

SMILES:

S=P(OCCC)(OCCC)Nc1ncc(cc1)C

InChI:

InChI=1/C12H21N2O2PS/c1-4-8-15-17(18,16-9-5-2)14-12-7-6-11(3)10-13-12/h6-7,10H,4-5,8-9H2,1-3H3,(H,13,14,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.51254 kcal/mol

Physical Properties
Molecular Weight: 288.352 g/mol	logS: -2.65736	SlogP: 3.87962	Reactive groups: 0

Topological Properties
Globularity: 0.0580823	Sterimol/B1: 2.54155	Sterimol/B2: 2.66435	Sterimol/B3: 4.88837
Sterimol/B4: 8.03499	Sterimol/L: 16.1599

Surface and Volume Properties
Accessible surface: 542.404	Positive charged surface: 363.287	Negative charged surface: 179.117	Volume: 277.5
Hydrophobic surface: 412.681	Hydrophilic surface: 129.723

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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.