MMsINC Database Search


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MMsINC code: MMs00874325

Type: Ionized
Formula: C₁₅H₁₇O₃S-

SMILES:

S(Cc1cc2cc(oc2cc1)C(=O)[O-])CCCCC

InChI:

InChI=1/C15H18O3S/c1-2-3-4-7-19-10-11-5-6-13-12(8-11)9-14(18-13)15(16)17/h5-6,8-9H,2-4,7,10H2,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5969 kcal/mol

Physical Properties
Molecular Weight: 277.364 g/mol	logS: -5.73784	SlogP: 3.4861	Reactive groups: 0

Topological Properties
Globularity: 0.0259006	Sterimol/B1: 2.90415	Sterimol/B2: 3.15653	Sterimol/B3: 3.58209
Sterimol/B4: 4.79578	Sterimol/L: 19.8784

Surface and Volume Properties
Accessible surface: 552.677	Positive charged surface: 319.097	Negative charged surface: 227.444	Volume: 270.75
Hydrophobic surface: 387.376	Hydrophilic surface: 165.301

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs00874324
CHEMDIV-ZINC02354854