MMsINC Database Search


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MMsINC code: MMs00518559

Type: Ionized
Formula: C₅H₅N₂O₃S-

SMILES:

S=C1NC(CC(=O)[O-])C(=O)N1

InChI:

InChI=1/C5H6N2O3S/c8-3(9)1-2-4(10)7-5(11)6-2/h2H,1H2,(H,8,9)(H2,6,7,10,11)/p-1/t2-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-15.3371 kcal/mol

Physical Properties
Molecular Weight: 173.172 g/mol	logS: -1.51365	SlogP: -2.5007	Reactive groups: 0

Topological Properties
Globularity: 0.100967	Sterimol/B1: 2.54066	Sterimol/B2: 3.45476	Sterimol/B3: 3.67141
Sterimol/B4: 4.92733	Sterimol/L: 10.6342

Surface and Volume Properties
Accessible surface: 319.338	Positive charged surface: 135.23	Negative charged surface: 184.108	Volume: 133.625
Hydrophobic surface: 51.2911	Hydrophilic surface: 268.0469

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00518558
CHEMBLOCK-ZINC01421259