MMsINC Database Search


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MMsINC code: MMs00918060

Type: Ionized
Formula: C₇H₁₁N₂O₂S-

SMILES:

S1CCN=C1NCCCC(=O)[O-]

InChI:

InChI=1/C7H12N2O2S/c10-6(11)2-1-3-8-7-9-4-5-12-7/h1-5H2,(H,8,9)(H,10,11)/p-1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-12.1196 kcal/mol

Physical Properties
Molecular Weight: 187.243 g/mol	logS: -1.39454	SlogP: -0.7911	Reactive groups: 0

Topological Properties
Globularity: 0.0354608	Sterimol/B1: 2.25394	Sterimol/B2: 2.51776	Sterimol/B3: 2.98661
Sterimol/B4: 4.63861	Sterimol/L: 13.9837

Surface and Volume Properties
Accessible surface: 393.736	Positive charged surface: 255.789	Negative charged surface: 137.947	Volume: 168.625
Hydrophobic surface: 204.603	Hydrophilic surface: 189.133

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

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Parent related molecule:

MMs00918059
CHEMDIV-ZINC03896996