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MMsINC code: MMs02309252

Type: Neutral
Formula: C₁₃H₁₈N₃O₂PS

SMILES:

S=P(Nc1ccc(cc1)CCC(O)=O)(N1CC1)N1CC1

InChI:

InChI=1/C13H18N3O2PS/c17-13(18)6-3-11-1-4-12(5-2-11)14-19(20,15-7-8-15)16-9-10-16/h1-2,4-5H,3,6-10H2,(H,14,20)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2014 kcal/mol

Physical Properties
Molecular Weight: 311.346 g/mol	logS: -1.6329	SlogP: 1.97137	Reactive groups: 1

Topological Properties
Globularity: 0.107646	Sterimol/B1: 2.85197	Sterimol/B2: 4.15504	Sterimol/B3: 5.25273
Sterimol/B4: 5.77	Sterimol/L: 15.8863

Surface and Volume Properties
Accessible surface: 530.739	Positive charged surface: 295.221	Negative charged surface: 235.518	Volume: 281.75
Hydrophobic surface: 360.436	Hydrophilic surface: 170.303

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02309253
NCID-ZINC01673337