MMsINC Database Search


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MMsINC code: MMs02358441

Type: Neutral
Formula: C₂₁H₂₄N₃PS

SMILES:

S=P(NCc1ccccc1)(NCc1ccccc1)NCc1ccccc1

InChI:

InChI=1/C21H24N3PS/c26-25(22-16-19-10-4-1-5-11-19,23-17-20-12-6-2-7-13-20)24-18-21-14-8-3-9-15-21/h1-15H,16-18H2,(H3,22,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.46452 kcal/mol

Physical Properties
Molecular Weight: 381.484 g/mol	logS: -4.75111	SlogP: 5.3795	Reactive groups: 0

Topological Properties
Globularity: 0.182861	Sterimol/B1: 3.42969	Sterimol/B2: 4.38894	Sterimol/B3: 5.75424
Sterimol/B4: 9.28719	Sterimol/L: 15.0351

Surface and Volume Properties
Accessible surface: 670.301	Positive charged surface: 382.192	Negative charged surface: 288.109	Volume: 380.875
Hydrophobic surface: 591.116	Hydrophilic surface: 79.185

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.