MMsINC Database Search


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MMsINC code: MMs02336482

Type: Ionized
Formula: C₆H₉N₂O₃S₂-

SMILES:

S1SCC(NC(=O)C(N)C1)C(=O)[O-]

InChI:

InChI=1/C6H10N2O3S2/c7-3-1-12-13-2-4(6(10)11)8-5(3)9/h3-4H,1-2,7H2,(H,8,9)(H,10,11)/p-1/t3-,4+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5452 kcal/mol

Physical Properties
Molecular Weight: 221.281 g/mol	logS: -1.95528	SlogP: -2.0566	Reactive groups: 1

Topological Properties
Globularity: 0.175094	Sterimol/B1: 2.83902	Sterimol/B2: 3.70294	Sterimol/B3: 3.90801
Sterimol/B4: 5.03171	Sterimol/L: 10.7176

Surface and Volume Properties
Accessible surface: 361.789	Positive charged surface: 173.489	Negative charged surface: 188.3	Volume: 174.75
Hydrophobic surface: 88.7543	Hydrophilic surface: 273.0347

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02336481
NCID-ZINC01708691