MMsINC Database Search


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MMsINC code: MMs01866723

Type: Neutral
Formula: C₁₅H₁₄N₄S

SMILES:

S(CC(C)=C)c1ncnc2n(ncc12)-c1ccccc1

InChI:

InChI=1/C15H14N4S/c1-11(2)9-20-15-13-8-18-19(14(13)16-10-17-15)12-6-4-3-5-7-12/h3-8,10H,1,9H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3297 kcal/mol

Physical Properties
Molecular Weight: 282.371 g/mol	logS: -4.89867	SlogP: 3.4837	Reactive groups: 0

Topological Properties
Globularity: 0.0354703	Sterimol/B1: 2.17304	Sterimol/B2: 3.90864	Sterimol/B3: 4.87915
Sterimol/B4: 4.91937	Sterimol/L: 17.3271

Surface and Volume Properties
Accessible surface: 525.778	Positive charged surface: 325.128	Negative charged surface: 195.776	Volume: 272
Hydrophobic surface: 396.986	Hydrophilic surface: 128.792

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.