MMsINC Database Search


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MMsINC code: MMs02678488

Type: Neutral
Formula: C₁₄H₁₆N₄O₂S

SMILES:

S(CC(=O)c1cc(ccc1OC)C)c1nc(N)cc(n1)N

InChI:

InChI=1/C14H16N4O2S/c1-8-3-4-11(20-2)9(5-8)10(19)7-21-14-17-12(15)6-13(16)18-14/h3-6H,7H2,1-2H3,(H4,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8111 kcal/mol

Physical Properties
Molecular Weight: 304.374 g/mol	logS: -4.59871	SlogP: 1.93302	Reactive groups: 0

Topological Properties
Globularity: 0.00744259	Sterimol/B1: 1.969	Sterimol/B2: 2.37627	Sterimol/B3: 2.51212
Sterimol/B4: 8.65051	Sterimol/L: 15.8049

Surface and Volume Properties
Accessible surface: 556.044	Positive charged surface: 375.283	Negative charged surface: 180.761	Volume: 280.75
Hydrophobic surface: 308.295	Hydrophilic surface: 247.749

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.