MMsINC Database Search


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MMsINC code: MMs01065275

Type: Neutral
Formula: C₁₅H₁₇N₃O₂S

SMILES:

S(C)c1nc(C)c(cn1)C(=O)NCc1cc(OC)ccc1

InChI:

InChI=1/C15H17N3O2S/c1-10-13(9-17-15(18-10)21-3)14(19)16-8-11-5-4-6-12(7-11)20-2/h4-7,9H,8H2,1-3H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2269 kcal/mol

Physical Properties
Molecular Weight: 303.386 g/mol	logS: -4.18868	SlogP: 2.71192	Reactive groups: 0

Topological Properties
Globularity: 0.0716481	Sterimol/B1: 2.02006	Sterimol/B2: 3.16464	Sterimol/B3: 4.95393
Sterimol/B4: 8.44945	Sterimol/L: 16.4745

Surface and Volume Properties
Accessible surface: 567.171	Positive charged surface: 373.152	Negative charged surface: 194.019	Volume: 287.625
Hydrophobic surface: 451.313	Hydrophilic surface: 115.858

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.