MMsINC Database Search


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MMsINC code: MMs02794653

Type: Neutral
Formula: C₁₆H₁₇N₃O₂S

SMILES:

S(CC(=O)Nc1ccccc1OC)c1ncnc2c1CCC2

InChI:

InChI=1/C16H17N3O2S/c1-21-14-8-3-2-6-13(14)19-15(20)9-22-16-11-5-4-7-12(11)17-10-18-16/h2-3,6,8,10H,4-5,7,9H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6649 kcal/mol

Physical Properties
Molecular Weight: 315.397 g/mol	logS: -4.2408	SlogP: 2.70464	Reactive groups: 0

Topological Properties
Globularity: 0.0188977	Sterimol/B1: 2.68136	Sterimol/B2: 2.7988	Sterimol/B3: 3.44851
Sterimol/B4: 7.19932	Sterimol/L: 17.0253

Surface and Volume Properties
Accessible surface: 567.014	Positive charged surface: 407.254	Negative charged surface: 159.76	Volume: 291
Hydrophobic surface: 433.22	Hydrophilic surface: 133.794

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.