MMsINC Database Search


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MMsINC code: MMs02319607

Type: Neutral
Formula: C₁₁H₂₀N₂O₃S

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)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5108 kcal/mol

Physical Properties
Molecular Weight: 260.358 g/mol	logS: -1.59988	SlogP: 0.5804	Reactive groups: 0

Topological Properties
Globularity: 0.121761	Sterimol/B1: 2.64361	Sterimol/B2: 3.78978	Sterimol/B3: 4.47643
Sterimol/B4: 5.16819	Sterimol/L: 15.0744

Surface and Volume Properties
Accessible surface: 491.614	Positive charged surface: 340.474	Negative charged surface: 151.14	Volume: 247.375
Hydrophobic surface: 311.63	Hydrophilic surface: 179.984

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs02319608
NCID-ZINC01686758