MMsINC Database Search


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MMsINC code: MMs02076613

Type: Neutral
Formula: C₁₆H₁₇N₃O₃S

SMILES:

S(C(C(=O)C)C(=O)N(C)C)C=1NC(=O)C=C(N=1)c1ccccc1

InChI:

InChI=1/C16H17N3O3S/c1-10(20)14(15(22)19(2)3)23-16-17-12(9-13(21)18-16)11-7-5-4-6-8-11/h4-9,14H,1-3H3,(H,17,18,21)/t14-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7917 kcal/mol

Physical Properties
Molecular Weight: 331.396 g/mol	logS: -4.18643	SlogP: 1.2923	Reactive groups: 0

Topological Properties
Globularity: 0.0953863	Sterimol/B1: 2.37394	Sterimol/B2: 4.78708	Sterimol/B3: 5.47952
Sterimol/B4: 6.65498	Sterimol/L: 14.6441

Surface and Volume Properties
Accessible surface: 546.433	Positive charged surface: 331.419	Negative charged surface: 215.014	Volume: 301.25
Hydrophobic surface: 397.106	Hydrophilic surface: 149.327

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02076614 IFLAB-ZINC05154859	MMs02076617 IFLAB-ZINC05154859	MMs02076615 IFLAB-ZINC05154859
MMs02076616 IFLAB-ZINC05154859