MMsINC Database Search


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MMsINC code: MMs02381059

Type: Neutral
Formula: C₁₃H₁₅NO₃S

SMILES:

SCC(C(=O)N1c2c(CC1C(O)=O)cccc2)C

InChI:

InChI=1/C13H15NO3S/c1-8(7-18)12(15)14-10-5-3-2-4-9(10)6-11(14)13(16)17/h2-5,8,11,18H,6-7H2,1H3,(H,16,17)/t8-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8765 kcal/mol

Physical Properties
Molecular Weight: 265.333 g/mol	logS: -2.73284	SlogP: 1.59477	Reactive groups: 1

Topological Properties
Globularity: 0.123101	Sterimol/B1: 2.18565	Sterimol/B2: 3.99348	Sterimol/B3: 4.97559
Sterimol/B4: 5.62771	Sterimol/L: 13.8155

Surface and Volume Properties
Accessible surface: 468.519	Positive charged surface: 269.623	Negative charged surface: 198.897	Volume: 243
Hydrophobic surface: 311.932	Hydrophilic surface: 156.587

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02381060
NCID-ZINC03814179