MMsINC Database Search


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MMsINC code: MMs03281807

Type: Tautomer
Formula: C₁₂H₁₄N₂O₄S

SMILES:

s1ccnc1NC(=O)C(=O)\C=C(\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/h4-6,15H,1-3H3,(H,13,14,18)/b7-6+


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5259 kcal/mol

Physical Properties
Molecular Weight: 282.32 g/mol	logS: -2.51361	SlogP: 1.7078	Reactive groups: 1

Topological Properties
Globularity: 0.0483967	Sterimol/B1: 2.12729	Sterimol/B2: 3.07448	Sterimol/B3: 4.00302
Sterimol/B4: 6.33014	Sterimol/L: 15.7688

Surface and Volume Properties
Accessible surface: 493.393	Positive charged surface: 300.283	Negative charged surface: 193.11	Volume: 248.125
Hydrophobic surface: 292.972	Hydrophilic surface: 200.421

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs03281806
PUBCHEM-ZINC05481365