MMsINC Database Search


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MMsINC code: MMs02803692

Type: Neutral
Formula: C₂₀H₁₉NO₄S

SMILES:

S1\C(=C/c2cc(OCC)c(O)cc2)\C(=O)N(Cc2ccc(cc2)C)C1=O

InChI:

InChI=1/C20H19NO4S/c1-3-25-17-10-15(8-9-16(17)22)11-18-19(23)21(20(24)26-18)12-14-6-4-13(2)5-7-14/h4-11,22H,3,12H2,1-2H3/b18-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6304 kcal/mol

Physical Properties
Molecular Weight: 369.441 g/mol	logS: -5.24213	SlogP: 4.60222	Reactive groups: 0

Topological Properties
Globularity: 0.0552801	Sterimol/B1: 2.46527	Sterimol/B2: 3.86365	Sterimol/B3: 4.03894
Sterimol/B4: 7.7	Sterimol/L: 18.3135

Surface and Volume Properties
Accessible surface: 633.737	Positive charged surface: 371.124	Negative charged surface: 262.613	Volume: 344.875
Hydrophobic surface: 451.034	Hydrophilic surface: 182.703

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.