MMsINC Database Search


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MMsINC code: MMs03922805

Type: Ionized
Formula: C₈H₁₅N₂O₃S-

SMILES:

S(CCC(N)C(=O)NC(C(=O)[O-])C)C

InChI:

InChI=1/C8H16N2O3S/c1-5(8(12)13)10-7(11)6(9)3-4-14-2/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/p-1/t5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2976 kcal/mol

Physical Properties
Molecular Weight: 219.285 g/mol	logS: -1.23162	SlogP: -1.6786	Reactive groups: 0

Topological Properties
Globularity: 0.0531645	Sterimol/B1: 2.59602	Sterimol/B2: 3.38352	Sterimol/B3: 3.55265
Sterimol/B4: 4.88282	Sterimol/L: 14.5295

Surface and Volume Properties
Accessible surface: 445.667	Positive charged surface: 260.842	Negative charged surface: 184.825	Volume: 206.125
Hydrophobic surface: 219.294	Hydrophilic surface: 226.373

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

search links for this molecule:

Parent related molecule:

MMs03922804
SIAL-ZINC04556876