MMsINC Database Search


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MMsINC code: MMs03133802

Type: Ionized
Formula: C₁₁H₂₁N₂O₃S-

SMILES:

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

InChI:

InChI=1/C11H22N2O3S/c1-7(2)6-9(11(15)16)13-10(14)8(12)4-5-17-3/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)/p-1/t8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2371 kcal/mol

Physical Properties
Molecular Weight: 261.366 g/mol	logS: -2.46383	SlogP: -0.6524	Reactive groups: 0

Topological Properties
Globularity: 0.0811648	Sterimol/B1: 2.51301	Sterimol/B2: 2.51652	Sterimol/B3: 4.54619
Sterimol/B4: 7.25461	Sterimol/L: 14.7937

Surface and Volume Properties
Accessible surface: 520.164	Positive charged surface: 320.691	Negative charged surface: 199.473	Volume: 257.375
Hydrophobic surface: 288.936	Hydrophilic surface: 231.228

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:

MMs03133801
PUBCHEM-ZINC04557160