MMsINC Database Search


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MMsINC code: MMs03240135

Type: Neutral
Formula: C₂₀H₁₈N₂O₃S

SMILES:

s1c(ccc1C)C1C(C(OCC)=O)=C(OC(N)=C1C#N)c1ccccc1

InChI:

InChI=1/C20H18N2O3S/c1-3-24-20(23)17-16(15-10-9-12(2)26-15)14(11-21)19(22)25-18(17)13-7-5-4-6-8-13/h4-10,16H,3,22H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7511 kcal/mol

Physical Properties
Molecular Weight: 366.441 g/mol	logS: -5.69433	SlogP: 3.8386	Reactive groups: 0

Topological Properties
Globularity: 0.354071	Sterimol/B1: 2.50439	Sterimol/B2: 4.3295	Sterimol/B3: 6.34118
Sterimol/B4: 10.5089	Sterimol/L: 14.0333

Surface and Volume Properties
Accessible surface: 617.184	Positive charged surface: 370.366	Negative charged surface: 246.818	Volume: 342.125
Hydrophobic surface: 462.449	Hydrophilic surface: 154.735

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.