MMsINC Database Search


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MMsINC code: MMs03960466

Type: Neutral
Formula: C₁₄H₁₇N₃O₂S

SMILES:

S1\C(=N\C)\N(C)C(=O)C1CC(=O)NCc1ccccc1

InChI:

InChI=1/C14H17N3O2S/c1-15-14-17(2)13(19)11(20-14)8-12(18)16-9-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H,16,18)/b15-14+/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9087 kcal/mol

Physical Properties
Molecular Weight: 291.375 g/mol	logS: -3.15827	SlogP: 1.5189	Reactive groups: 0

Topological Properties
Globularity: 0.0479993	Sterimol/B1: 2.56981	Sterimol/B2: 3.24874	Sterimol/B3: 3.74971
Sterimol/B4: 5.50975	Sterimol/L: 17.1751

Surface and Volume Properties
Accessible surface: 534.33	Positive charged surface: 345.988	Negative charged surface: 188.341	Volume: 272.375
Hydrophobic surface: 387.736	Hydrophilic surface: 146.594

Pharmacophoric Properties
Hydrogen bond donors: 1	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.