MMsINC Database Search


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MMsINC code: MMs01389681

Type: Ionized
Formula: C₁₈H₁₉O₂S-

SMILES:

S(Cc1ccccc1)C(Cc1cc(C)c(cc1)C)C(=O)[O-]

InChI:

InChI=1/C18H20O2S/c1-13-8-9-16(10-14(13)2)11-17(18(19)20)21-12-15-6-4-3-5-7-15/h3-10,17H,11-12H2,1-2H3,(H,19,20)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.572 kcal/mol

Physical Properties
Molecular Weight: 299.414 g/mol	logS: -5.38382	SlogP: 3.16421	Reactive groups: 0

Topological Properties
Globularity: 0.113288	Sterimol/B1: 2.78478	Sterimol/B2: 3.03699	Sterimol/B3: 4.904
Sterimol/B4: 7.78817	Sterimol/L: 14.9348

Surface and Volume Properties
Accessible surface: 570.722	Positive charged surface: 308.653	Negative charged surface: 262.07	Volume: 304.625
Hydrophobic surface: 474.497	Hydrophilic surface: 96.225

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs01389680
ENAMINE-ZINC03351146