MMsINC Database Search


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MMsINC code: MMs02782891

Type: Neutral
Formula: C₂₁H₂₂N₂O₂S

SMILES:

s1c(CCC)c(nc1NC(=O)c1ccc(cc1)C)-c1ccc(OC)cc1

InChI:

InChI=1/C21H22N2O2S/c1-4-5-18-19(15-10-12-17(25-3)13-11-15)22-21(26-18)23-20(24)16-8-6-14(2)7-9-16/h6-13H,4-5H2,1-3H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3084 kcal/mol

Physical Properties
Molecular Weight: 366.485 g/mol	logS: -6.7761	SlogP: 5.33189	Reactive groups: 0

Topological Properties
Globularity: 0.0276923	Sterimol/B1: 2.3033	Sterimol/B2: 2.79212	Sterimol/B3: 3.88433
Sterimol/B4: 9.09373	Sterimol/L: 19.0461

Surface and Volume Properties
Accessible surface: 657.054	Positive charged surface: 414.601	Negative charged surface: 242.452	Volume: 358.875
Hydrophobic surface: 568.869	Hydrophilic surface: 88.185

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.