MMsINC Database Search


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MMsINC code: MMs00803701

Type: Neutral
Formula: C₁₉H₁₇N₃O₃S

SMILES:

S(CC(=O)c1ccc(OC)cc1)C1=NC(=O)C=C(N)N1c1ccccc1

InChI:

InChI=1/C19H17N3O3S/c1-25-15-9-7-13(8-10-15)16(23)12-26-19-21-18(24)11-17(20)22(19)14-5-3-2-4-6-14/h2-11H,12,20H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5598 kcal/mol

Physical Properties
Molecular Weight: 367.429 g/mol	logS: -5.62806	SlogP: 2.814	Reactive groups: 0

Topological Properties
Globularity: 0.0296982	Sterimol/B1: 3.61763	Sterimol/B2: 3.62818	Sterimol/B3: 5.05188
Sterimol/B4: 6.03673	Sterimol/L: 17.6348

Surface and Volume Properties
Accessible surface: 617.274	Positive charged surface: 374.074	Negative charged surface: 243.2	Volume: 334.875
Hydrophobic surface: 438.278	Hydrophilic surface: 178.996

Pharmacophoric Properties
Hydrogen bond donors: 1	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.