MMsINC Database Search


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MMsINC code: MMs00132835

Type: Neutral
Formula: C₁₆H₁₇N₅O₂S

SMILES:

S(CC(=O)N1CCCC1)c1nc2[nH]c3c(cc(OC)cc3)c2nn1

InChI:

InChI=1/C16H17N5O2S/c1-23-10-4-5-12-11(8-10)14-15(17-12)18-16(20-19-14)24-9-13(22)21-6-2-3-7-21/h4-5,8H,2-3,6-7,9H2,1H3,(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7175 kcal/mol

Physical Properties
Molecular Weight: 343.411 g/mol	logS: -5.44292	SlogP: 2.2292	Reactive groups: 0

Topological Properties
Globularity: 0.00880976	Sterimol/B1: 2.48023	Sterimol/B2: 2.61884	Sterimol/B3: 3.05322
Sterimol/B4: 6.69839	Sterimol/L: 19.5592

Surface and Volume Properties
Accessible surface: 595.215	Positive charged surface: 398.104	Negative charged surface: 191.17	Volume: 308.125
Hydrophobic surface: 422.271	Hydrophilic surface: 172.944

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.