MMsINC Database Search


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MMsINC code: MMs00800452

Type: Neutral
Formula: C₁₅H₁₉N₃O₂S

SMILES:

S(C(C(=O)Nc1ccc(OCC)cc1)C)c1nccn1C

InChI:

InChI=1/C15H19N3O2S/c1-4-20-13-7-5-12(6-8-13)17-14(19)11(2)21-15-16-9-10-18(15)3/h5-11H,4H2,1-3H3,(H,17,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2453 kcal/mol

Physical Properties
Molecular Weight: 305.402 g/mol	logS: -4.20748	SlogP: 3.2973	Reactive groups: 0

Topological Properties
Globularity: 0.0376457	Sterimol/B1: 3.30473	Sterimol/B2: 3.47247	Sterimol/B3: 3.63404
Sterimol/B4: 5.04115	Sterimol/L: 19.0784

Surface and Volume Properties
Accessible surface: 576.721	Positive charged surface: 403.23	Negative charged surface: 173.491	Volume: 296.25
Hydrophobic surface: 431.624	Hydrophilic surface: 145.097

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.