MMsINC Database Search


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MMsINC code: MMs02632276

Type: Neutral
Formula: C₁₈H₁₃N₃S

SMILES:

s1c2ncnc(Nc3ccccc3)c2cc1-c1ccccc1

InChI:

InChI=1/C18H13N3S/c1-3-7-13(8-4-1)16-11-15-17(19-12-20-18(15)22-16)21-14-9-5-2-6-10-14/h1-12H,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6056 kcal/mol

Physical Properties
Molecular Weight: 303.389 g/mol	logS: -6.87943	SlogP: 5.1019	Reactive groups: 0

Topological Properties
Globularity: 0.0127495	Sterimol/B1: 2.67764	Sterimol/B2: 2.85016	Sterimol/B3: 3.26366
Sterimol/B4: 6.71803	Sterimol/L: 16.9491

Surface and Volume Properties
Accessible surface: 536.117	Positive charged surface: 280.411	Negative charged surface: 250.375	Volume: 286.625
Hydrophobic surface: 457.268	Hydrophilic surface: 78.849

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.