MMsINC Database Search


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MMsINC code: MMs03007649

Type: Neutral
Formula: C₂₁H₂₁N₂OPS

SMILES:

S=P(O)(Nc1ccc(cc1)C)c1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C21H21N2OPS/c1-3-23-20-7-5-4-6-18(20)19-14-17(12-13-21(19)23)25(24,26)22-16-10-8-15(2)9-11-16/h4-14H,3H2,1-2H3,(H2,22,24,26)/t25-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8473 kcal/mol

Physical Properties
Molecular Weight: 380.452 g/mol	logS: -6.44165	SlogP: 5.42842	Reactive groups: 0

Topological Properties
Globularity: 0.0268371	Sterimol/B1: 2.18238	Sterimol/B2: 2.4189	Sterimol/B3: 4.72389
Sterimol/B4: 8.34929	Sterimol/L: 19.0504

Surface and Volume Properties
Accessible surface: 634.517	Positive charged surface: 335.165	Negative charged surface: 289.481	Volume: 364
Hydrophobic surface: 513.096	Hydrophilic surface: 121.421

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.