MMsINC Database Search


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MMsINC code: MMs00100605

Type: Neutral
Formula: C₁₅H₁₃N₃S

SMILES:

S(Cc1ccccc1)c1ncn(n1)-c1ccccc1

InChI:

InChI=1/C15H13N3S/c1-3-7-13(8-4-1)11-19-15-16-12-18(17-15)14-9-5-2-6-10-14/h1-10,12H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8339 kcal/mol

Physical Properties
Molecular Weight: 267.356 g/mol	logS: -5.09229	SlogP: 3.826	Reactive groups: 0

Topological Properties
Globularity: 0.0359798	Sterimol/B1: 3.5675	Sterimol/B2: 3.61711	Sterimol/B3: 3.61932
Sterimol/B4: 4.41827	Sterimol/L: 18.0991

Surface and Volume Properties
Accessible surface: 522.424	Positive charged surface: 274.203	Negative charged surface: 248.221	Volume: 261.125
Hydrophobic surface: 448.331	Hydrophilic surface: 74.093

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

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Ions/Tautomers related molecules: no related molecules available.