MMsINC Database Search


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MMsINC code: MMs03307794

Type: Neutral
Formula: C₂₁H₂₀N₂O₃S

SMILES:

S1\C(=C\c2cc(OC(=O)c3ccc(cc3)C(C)(C)C)ccc2)\C(=O)N=C1N

InChI:

InChI=1/C21H20N2O3S/c1-21(2,3)15-9-7-14(8-10-15)19(25)26-16-6-4-5-13(11-16)12-17-18(24)23-20(22)27-17/h4-12H,1-3H3,(H2,22,23,24)/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.208 kcal/mol

Physical Properties
Molecular Weight: 380.468 g/mol	logS: -7.42506	SlogP: 4.1323	Reactive groups: 0

Topological Properties
Globularity: 0.0351264	Sterimol/B1: 2.30378	Sterimol/B2: 2.70134	Sterimol/B3: 4.87948
Sterimol/B4: 6.1534	Sterimol/L: 21.2272

Surface and Volume Properties
Accessible surface: 654.42	Positive charged surface: 372.725	Negative charged surface: 281.695	Volume: 357.75
Hydrophobic surface: 397.009	Hydrophilic surface: 257.411

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.