MMsINC Database Search


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MMsINC code: MMs01152740

Type: Neutral
Formula: C₁₅H₁₇N₃O₂S

SMILES:

s1cccc1C(=O)\N=C(/OC(C)C)\NCc1ncccc1

InChI:

InChI=1/C15H17N3O2S/c1-11(2)20-15(17-10-12-6-3-4-8-16-12)18-14(19)13-7-5-9-21-13/h3-9,11H,10H2,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8672 kcal/mol

Physical Properties
Molecular Weight: 303.386 g/mol	logS: -3.21368	SlogP: 3.1205	Reactive groups: 0

Topological Properties
Globularity: 0.129104	Sterimol/B1: 2.41724	Sterimol/B2: 2.47465	Sterimol/B3: 4.84961
Sterimol/B4: 10.6376	Sterimol/L: 13.4867

Surface and Volume Properties
Accessible surface: 577.127	Positive charged surface: 342.278	Negative charged surface: 234.849	Volume: 290.375
Hydrophobic surface: 476.767	Hydrophilic surface: 100.36

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.