MMsINC Database Search


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MMsINC code: MMs03070196

Type: Ionized
Formula: C₁₉H₁₈NO₃S-

SMILES:

S(C)c1ccc(cc1)-c1[nH]c2c(cc(OCC)cc2)c1CC(=O)[O-]

InChI:

InChI=1/C19H19NO3S/c1-3-23-13-6-9-17-15(10-13)16(11-18(21)22)19(20-17)12-4-7-14(24-2)8-5-12/h4-10,20H,3,11H2,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7664 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -5.76027	SlogP: 3.24787	Reactive groups: 0

Topological Properties
Globularity: 0.0270005	Sterimol/B1: 2.80696	Sterimol/B2: 3.36377	Sterimol/B3: 4.6226
Sterimol/B4: 5.39613	Sterimol/L: 19.6902

Surface and Volume Properties
Accessible surface: 605.021	Positive charged surface: 331.552	Negative charged surface: 268.7	Volume: 325.5
Hydrophobic surface: 439.064	Hydrophilic surface: 165.957

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03070195
PUBCHEM-ZINC03752434