MMsINC Database Search


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MMsINC code: MMs01536102

Type: Neutral
Formula: C₇H₁₁N₂O₃S-

SMILES:

S1CC(N(C1)C(=O)NCC)C(=O)[O-]

InChI:

InChI=1/C7H12N2O3S/c1-2-8-7(12)9-4-13-3-5(9)6(10)11/h5H,2-4H2,1H3,(H,8,12)(H,10,11)/p-1/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.27439 kcal/mol

Physical Properties
Molecular Weight: 203.242 g/mol	logS: -0.92806	SlogP: -1.1593	Reactive groups: 0

Topological Properties
Globularity: 0.0994599	Sterimol/B1: 3.35735	Sterimol/B2: 3.86567	Sterimol/B3: 3.88883
Sterimol/B4: 4.05728	Sterimol/L: 12.0211

Surface and Volume Properties
Accessible surface: 390.536	Positive charged surface: 232.91	Negative charged surface: 157.625	Volume: 175.875
Hydrophobic surface: 194.358	Hydrophilic surface: 196.178

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules

MMs01536103
ENAMINE-ZINC04219015