MMsINC Database Search


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MMsINC code: MMs01300877

Type: Tautomer
Formula: C₁₈H₁₅N₃S

SMILES:

S(Cc1nc2n(c1)C(=CC=C2)C)c1c2ncccc2ccc1

InChI:

InChI=1/C18H15N3S/c1-13-5-2-9-17-20-15(11-21(13)17)12-22-16-8-3-6-14-7-4-10-19-18(14)16/h2-11H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8384 kcal/mol

Physical Properties
Molecular Weight: 305.405 g/mol	logS: -4.45264	SlogP: 4.8776	Reactive groups: 0

Topological Properties
Globularity: 0.0743974	Sterimol/B1: 1.969	Sterimol/B2: 4.73413	Sterimol/B3: 5.25129
Sterimol/B4: 6.79859	Sterimol/L: 16.8626

Surface and Volume Properties
Accessible surface: 557.112	Positive charged surface: 315.507	Negative charged surface: 236.046	Volume: 296.375
Hydrophobic surface: 479.07	Hydrophilic surface: 78.042

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01300876
ENAMINE-ZINC03190252