MMsINC Database Search


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MMsINC code: MMs02377799

Type: Neutral
Formula: C₁₄H₁₅N₂PS

SMILES:

S=P1(Nc2cc(C)c(cc2N1)C)c1ccccc1

InChI:

InChI=1/C14H15N2PS/c1-10-8-13-14(9-11(10)2)16-17(18,15-13)12-6-4-3-5-7-12/h3-9H,1-2H3,(H2,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8226 kcal/mol

Physical Properties
Molecular Weight: 274.328 g/mol	logS: -4.52404	SlogP: 3.77584	Reactive groups: 0

Topological Properties
Globularity: 0.0849994	Sterimol/B1: 2.51992	Sterimol/B2: 2.66477	Sterimol/B3: 5.3639
Sterimol/B4: 6.2543	Sterimol/L: 13.9075

Surface and Volume Properties
Accessible surface: 498.538	Positive charged surface: 261.532	Negative charged surface: 237.007	Volume: 260.25
Hydrophobic surface: 398.901	Hydrophilic surface: 99.637

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.