MMsINC Database Search


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MMsINC code: MMs02076981

Type: Neutral
Formula: C₁₅H₁₇N₃O₂S

SMILES:

S(CC(=O)NCc1ccccc1)C=1NC(=O)C(C)=C(N=1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.2467 kcal/mol

Physical Properties
Molecular Weight: 303.386 g/mol	logS: -3.97802	SlogP: 2.0821	Reactive groups: 0

Topological Properties
Globularity: 0.0368572	Sterimol/B1: 3.14449	Sterimol/B2: 3.61563	Sterimol/B3: 3.6202
Sterimol/B4: 5.68678	Sterimol/L: 17.4695

Surface and Volume Properties
Accessible surface: 565.733	Positive charged surface: 343.929	Negative charged surface: 221.805	Volume: 285.5
Hydrophobic surface: 391.751	Hydrophilic surface: 173.982

Pharmacophoric Properties
Hydrogen bond donors: 2	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.