MMsINC Database Search


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MMsINC code: MMs03281806

Type: Neutral
Formula: C₁₂H₁₄N₂O₄S

SMILES:

s1ccnc1NC(=O)C(=O)CC(=O)C(=O)C(C)(C)C

InChI:

InChI=1/C12H14N2O4S/c1-12(2,3)9(17)7(15)6-8(16)10(18)14-11-13-4-5-19-11/h4-5H,6H2,1-3H3,(H,13,14,18)


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0169 kcal/mol

Physical Properties
Molecular Weight: 282.32 g/mol	logS: -2.54698	SlogP: 1.2251	Reactive groups: 1

Topological Properties
Globularity: 0.0344564	Sterimol/B1: 2.65124	Sterimol/B2: 3.62393	Sterimol/B3: 3.62438
Sterimol/B4: 4.29126	Sterimol/L: 16.9816

Surface and Volume Properties
Accessible surface: 500.86	Positive charged surface: 298.939	Negative charged surface: 201.921	Volume: 251.125
Hydrophobic surface: 298.118	Hydrophilic surface: 202.742

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs03281807
PUBCHEM-ZINC05481365