MMsINC Database Search


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MMsINC code: MMs00775464

Type: Neutral
Formula: C₂₀H₂₀N₂O₃S

SMILES:

S1\C(=C/c2ccccc2OCCOc2ccc(cc2C)C)\C(=O)NC1=N

InChI:

InChI=1/C20H20N2O3S/c1-13-7-8-16(14(2)11-13)24-9-10-25-17-6-4-3-5-15(17)12-18-19(23)22-20(21)26-18/h3-8,11-12H,9-10H2,1-2H3,(H2,21,22,23)/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7229 kcal/mol

Physical Properties
Molecular Weight: 368.457 g/mol	logS: -5.82091	SlogP: 3.89991	Reactive groups: 0

Topological Properties
Globularity: 0.068565	Sterimol/B1: 3.27029	Sterimol/B2: 4.39478	Sterimol/B3: 4.98984
Sterimol/B4: 7.55008	Sterimol/L: 18.2411

Surface and Volume Properties
Accessible surface: 647.191	Positive charged surface: 384.693	Negative charged surface: 262.498	Volume: 348.375
Hydrophobic surface: 471.93	Hydrophilic surface: 175.261

Pharmacophoric Properties
Hydrogen bond donors: 2	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.