MMsINC Database Search


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MMsINC code: MMs00291063

Type: Neutral
Formula: C₁₄H₁₄N₄OS

SMILES:

S(CCOc1ccc(cc1)C)c1ncnc2[nH]cnc12

InChI:

InChI=1/C14H14N4OS/c1-10-2-4-11(5-3-10)19-6-7-20-14-12-13(16-8-15-12)17-9-18-14/h2-5,8-9H,6-7H2,1H3,(H,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8184 kcal/mol

Physical Properties
Molecular Weight: 286.359 g/mol	logS: -5.12324	SlogP: 2.83242	Reactive groups: 0

Topological Properties
Globularity: 0.00594867	Sterimol/B1: 2.37772	Sterimol/B2: 2.51224	Sterimol/B3: 3.61758
Sterimol/B4: 5.31876	Sterimol/L: 18.3029

Surface and Volume Properties
Accessible surface: 538.013	Positive charged surface: 369.63	Negative charged surface: 168.383	Volume: 267.125
Hydrophobic surface: 386.334	Hydrophilic surface: 151.679

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.