MMsINC Database Search


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MMsINC code: MMs02076696

Type: Neutral
Formula: C₁₅H₁₇N₃O₂S

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.55462 kcal/mol

Physical Properties
Molecular Weight: 303.386 g/mol	logS: -4.16284	SlogP: 2.0821	Reactive groups: 0

Topological Properties
Globularity: 0.0486368	Sterimol/B1: 2.55204	Sterimol/B2: 2.98225	Sterimol/B3: 4.45095
Sterimol/B4: 7.44855	Sterimol/L: 16.8667

Surface and Volume Properties
Accessible surface: 570.961	Positive charged surface: 341.993	Negative charged surface: 228.968	Volume: 285.375
Hydrophobic surface: 369.241	Hydrophilic surface: 201.72

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.