MMsINC Database Search


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MMsINC code: MMs03249901

Type: Neutral
Formula: C₂₀H₁₇N₃S

SMILES:

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

InChI:

InChI=1/C20H17N3S/c1-20(16-10-4-2-5-11-16,24-17-12-6-3-7-13-17)23-19-15-9-8-14-18(19)21-22-23/h2-15H,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.003 kcal/mol

Physical Properties
Molecular Weight: 331.443 g/mol	logS: -6.01748	SlogP: 5.2561	Reactive groups: 0

Topological Properties
Globularity: 0.27668	Sterimol/B1: 2.33641	Sterimol/B2: 2.50048	Sterimol/B3: 5.83836
Sterimol/B4: 8.93554	Sterimol/L: 14.0409

Surface and Volume Properties
Accessible surface: 541.703	Positive charged surface: 285.779	Negative charged surface: 255.925	Volume: 322
Hydrophobic surface: 473.875	Hydrophilic surface: 67.828

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.