MMsINC Database Search


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MMsINC code: MMs00599041

Type: Neutral
Formula: C₁₇H₁₇N₃O₂S

SMILES:

S=C1NC(C(C(=O)N)=C(N1)C)c1c2c(cccc2)c(OC)cc1

InChI:

InChI=1/C17H17N3O2S/c1-9-14(16(18)21)15(20-17(23)19-9)12-7-8-13(22-2)11-6-4-3-5-10(11)12/h3-8,15H,1-2H3,(H2,18,21)(H2,19,20,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8771 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -5.53285	SlogP: 2.222	Reactive groups: 0

Topological Properties
Globularity: 0.171132	Sterimol/B1: 3.95785	Sterimol/B2: 4.61477	Sterimol/B3: 5.21515
Sterimol/B4: 6.72655	Sterimol/L: 12.7603

Surface and Volume Properties
Accessible surface: 534.943	Positive charged surface: 309.981	Negative charged surface: 217.316	Volume: 298.25
Hydrophobic surface: 347.695	Hydrophilic surface: 187.248

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.