MMsINC Database Search


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MMsINC code: MMs03250704

Type: Neutral
Formula: C₂₁H₁₉N₃S

SMILES:

S(C(n1nnc2c1cccc2)(Cc1ccccc1)C)c1ccccc1

InChI:

InChI=1/C21H19N3S/c1-21(16-17-10-4-2-5-11-17,25-18-12-6-3-7-13-18)24-20-15-9-8-14-19(20)22-23-24/h2-15H,16H2,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.078 kcal/mol

Physical Properties
Molecular Weight: 345.47 g/mol	logS: -6.07895	SlogP: 5.45047	Reactive groups: 0

Topological Properties
Globularity: 0.172359	Sterimol/B1: 2.13419	Sterimol/B2: 3.75926	Sterimol/B3: 4.40547
Sterimol/B4: 8.85522	Sterimol/L: 15.1069

Surface and Volume Properties
Accessible surface: 567.341	Positive charged surface: 286.777	Negative charged surface: 280.564	Volume: 338.125
Hydrophobic surface: 496.357	Hydrophilic surface: 70.984

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.