MMsINC Database Search


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MMsINC code: MMs02076619

Type: Neutral
Formula: C₁₅H₁₄N₂O₃S

SMILES:

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

InChI:

InChI=1/C15H14N2O3S/c1-9(18)14(10(2)19)21-15-16-12(8-13(20)17-15)11-6-4-3-5-7-11/h3-8,14H,1-2H3,(H,16,17,20)


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2233 kcal/mol

Physical Properties
Molecular Weight: 302.354 g/mol	logS: -4.45856	SlogP: 1.7931	Reactive groups: 0

Topological Properties
Globularity: 0.114319	Sterimol/B1: 2.35909	Sterimol/B2: 5.38002	Sterimol/B3: 5.46573
Sterimol/B4: 5.8488	Sterimol/L: 13.7297

Surface and Volume Properties
Accessible surface: 510.393	Positive charged surface: 255.991	Negative charged surface: 254.402	Volume: 272.25
Hydrophobic surface: 349.736	Hydrophilic surface: 160.657

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs02076620
IFLAB-ZINC05154861