MMsINC Database Search


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MMsINC code: MMs00565995

Type: Neutral
Formula: C₁₅H₁₅N₃O₃S

SMILES:

s1cccc1C1N(CCc2nc[nH]c2)C(=O)C(=O)C1C(=O)C

InChI:

InChI=1/C15H15N3O3S/c1-9(19)12-13(11-3-2-6-22-11)18(15(21)14(12)20)5-4-10-7-16-8-17-10/h2-3,6-8,12-13H,4-5H2,1H3,(H,16,17)/t12-,13-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7025 kcal/mol

Physical Properties
Molecular Weight: 317.369 g/mol	logS: -2.39358	SlogP: 1.46697	Reactive groups: 0

Topological Properties
Globularity: 0.157189	Sterimol/B1: 2.55021	Sterimol/B2: 2.77044	Sterimol/B3: 5.33045
Sterimol/B4: 7.81426	Sterimol/L: 14.3721

Surface and Volume Properties
Accessible surface: 543.801	Positive charged surface: 308.262	Negative charged surface: 235.538	Volume: 285.625
Hydrophobic surface: 370.315	Hydrophilic surface: 173.486

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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