MMsINC Database Search


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MMsINC code: MMs00076731

Type: Neutral
Formula: C₁₄H₁₅N₃O₃S

SMILES:

S(CC(=O)c1cc(C)c(OC)cc1)c1nc(N)cc(O)n1

InChI:

InChI=1/C14H15N3O3S/c1-8-5-9(3-4-11(8)20-2)10(18)7-21-14-16-12(15)6-13(19)17-14/h3-6H,7H2,1-2H3,(H3,15,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0237 kcal/mol

Physical Properties
Molecular Weight: 305.358 g/mol	logS: -4.20243	SlogP: 2.05642	Reactive groups: 0

Topological Properties
Globularity: 0.00746768	Sterimol/B1: 2.30173	Sterimol/B2: 2.50481	Sterimol/B3: 2.75201
Sterimol/B4: 6.36369	Sterimol/L: 17.053

Surface and Volume Properties
Accessible surface: 553.175	Positive charged surface: 359.007	Negative charged surface: 194.167	Volume: 276.5
Hydrophobic surface: 304.972	Hydrophilic surface: 248.203

Pharmacophoric Properties
Hydrogen bond donors: 2	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.