MMsINC Database Search


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MMsINC code: MMs01237071

Type: Neutral
Formula: C₂₀H₁₅N₃S

SMILES:

s1c(c(nc1Nc1ncccc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C20H15N3S/c1-3-9-15(10-4-1)18-19(16-11-5-2-6-12-16)24-20(23-18)22-17-13-7-8-14-21-17/h1-14H,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0022 kcal/mol

Physical Properties
Molecular Weight: 329.427 g/mol	logS: -6.32005	SlogP: 5.6157	Reactive groups: 0

Topological Properties
Globularity: 0.0408743	Sterimol/B1: 2.4699	Sterimol/B2: 2.77855	Sterimol/B3: 3.64703
Sterimol/B4: 8.57193	Sterimol/L: 16.4673

Surface and Volume Properties
Accessible surface: 568.595	Positive charged surface: 330.165	Negative charged surface: 238.431	Volume: 316.625
Hydrophobic surface: 520.25	Hydrophilic surface: 48.345

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

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Ions/Tautomers related molecules: no related molecules available.