MMsINC Database Search


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MMsINC code: MMs02330826

Type: Neutral
Formula: C₁₃H₂₁N₄O₃PS

SMILES:

S=P(Nc1cc(ccc1)CC(N)C(O)=O)(NCCO)N1CC1

InChI:

InChI=1/C13H21N4O3PS/c14-12(13(19)20)9-10-2-1-3-11(8-10)16-21(22,15-4-7-18)17-5-6-17/h1-3,8,12,18H,4-7,9,14H2,(H,19,20)(H2,15,16,22)/t12-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8338 kcal/mol

Physical Properties
Molecular Weight: 344.376 g/mol	logS: -1.01538	SlogP: 0.17487	Reactive groups: 1

Topological Properties
Globularity: 0.0605919	Sterimol/B1: 2.94616	Sterimol/B2: 3.84247	Sterimol/B3: 4.02103
Sterimol/B4: 7.79223	Sterimol/L: 15.6652

Surface and Volume Properties
Accessible surface: 567.474	Positive charged surface: 342.428	Negative charged surface: 225.046	Volume: 308.875
Hydrophobic surface: 317.953	Hydrophilic surface: 249.521

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.