MMsINC Database Search


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MMsINC code: MMs02847643

Type: Ionized
Formula: C₁₈H₁₆NO₂S-

SMILES:

s1c2c(nc1-c1ccc(cc1)C(C)C)cc(cc2)CC(=O)[O-]

InChI:

InChI=1/C18H17NO2S/c1-11(2)13-4-6-14(7-5-13)18-19-15-9-12(10-17(20)21)3-8-16(15)22-18/h3-9,11H,10H2,1-2H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9775 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -6.55133	SlogP: 3.37907	Reactive groups: 0

Topological Properties
Globularity: 0.0316345	Sterimol/B1: 2.37692	Sterimol/B2: 3.81163	Sterimol/B3: 4.92001
Sterimol/B4: 5.22873	Sterimol/L: 17.796

Surface and Volume Properties
Accessible surface: 568.681	Positive charged surface: 305.284	Negative charged surface: 263.397	Volume: 296.375
Hydrophobic surface: 419.324	Hydrophilic surface: 149.357

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs02847642
PUBCHEM-ZINC02008343