MMsINC Database Search


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MMsINC code: MMs02750141

Type: Neutral
Formula: C₂₀H₂₀N₂O₂S

SMILES:

s1c(CC)c(nc1NC(=O)Cc1ccc(OC)cc1)-c1ccccc1

InChI:

InChI=1/C20H20N2O2S/c1-3-17-19(15-7-5-4-6-8-15)22-20(25-17)21-18(23)13-14-9-11-16(24-2)12-10-14/h4-12H,3,13H2,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6468 kcal/mol

Physical Properties
Molecular Weight: 352.458 g/mol	logS: -5.84843	SlogP: 4.56224	Reactive groups: 0

Topological Properties
Globularity: 0.0601926	Sterimol/B1: 3.21547	Sterimol/B2: 3.72041	Sterimol/B3: 4.31725
Sterimol/B4: 7.55692	Sterimol/L: 17.4503

Surface and Volume Properties
Accessible surface: 635.361	Positive charged surface: 409.771	Negative charged surface: 225.589	Volume: 342
Hydrophobic surface: 548.49	Hydrophilic surface: 86.871

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.