MMsINC Database Search


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MMsINC code: MMs02319608

Type: Ionized
Formula: C₁₁H₁₉N₂O₃S-

SMILES:

S(CCC(N)C(=O)NC1(CCCC1)C(=O)[O-])C

InChI:

InChI=1/C11H20N2O3S/c1-17-7-4-8(12)9(14)13-11(10(15)16)5-2-3-6-11/h8H,2-7,12H2,1H3,(H,13,14)(H,15,16)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4214 kcal/mol

Physical Properties
Molecular Weight: 259.35 g/mol	logS: -1.86033	SlogP: -0.7543	Reactive groups: 0

Topological Properties
Globularity: 0.0716449	Sterimol/B1: 2.7853	Sterimol/B2: 2.94711	Sterimol/B3: 4.41234
Sterimol/B4: 5.46722	Sterimol/L: 15.1897

Surface and Volume Properties
Accessible surface: 493.313	Positive charged surface: 312.256	Negative charged surface: 181.057	Volume: 244.875
Hydrophobic surface: 307.195	Hydrophilic surface: 186.118

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02319607
NCID-ZINC01686758