MMsINC Database Search


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MMsINC code: MMs03075680

Type: Neutral
Formula: C₆H₁₀N₂O₃S

SMILES:

SCC1NC(=O)NC(C1)C(O)=O

InChI:

InChI=1/C6H10N2O3S/c9-5(10)4-1-3(2-12)7-6(11)8-4/h3-4,12H,1-2H2,(H,9,10)(H2,7,8,11)/t3-,4+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.39248 kcal/mol

Physical Properties
Molecular Weight: 190.223 g/mol	logS: -0.93924	SlogP: -0.5591	Reactive groups: 1

Topological Properties
Globularity: 0.0859363	Sterimol/B1: 2.6741	Sterimol/B2: 2.70356	Sterimol/B3: 3.13089
Sterimol/B4: 5.6748	Sterimol/L: 11.47

Surface and Volume Properties
Accessible surface: 360.966	Positive charged surface: 219.937	Negative charged surface: 141.03	Volume: 158.125
Hydrophobic surface: 128.977	Hydrophilic surface: 231.989

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03075681
PUBCHEM-ZINC03775883