MMsINC Database Search


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MMsINC code: MMs00709818

Type: Neutral
Formula: C₂₃H₂₁N₃OS

SMILES:

S(C)c1ccc(cc1)C(Nc1ncccc1)c1ccc2c(nc(cc2)C)c1O

InChI:

InChI=1/C23H21N3OS/c1-15-6-7-17-10-13-19(23(27)22(17)25-15)21(26-20-5-3-4-14-24-20)16-8-11-18(28-2)12-9-16/h3-14,21,27H,1-2H3,(H,24,26)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.546 kcal/mol

Physical Properties
Molecular Weight: 387.507 g/mol	logS: -5.33164	SlogP: 5.66272	Reactive groups: 0

Topological Properties
Globularity: 0.196283	Sterimol/B1: 2.30616	Sterimol/B2: 3.3075	Sterimol/B3: 5.68787
Sterimol/B4: 11.4674	Sterimol/L: 15.8374

Surface and Volume Properties
Accessible surface: 653.302	Positive charged surface: 377.527	Negative charged surface: 270.664	Volume: 375.125
Hydrophobic surface: 539.719	Hydrophilic surface: 113.583

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.