MMsINC Database Search


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MMsINC code: MMs01866551

Type: Neutral
Formula: C₂₂H₂₁N₃O₃S

SMILES:

S(CC(=O)Nc1cc(ccc1OC)C)c1nc(nc2c1oc1c2cccc1)CC

InChI:

InChI=1/C22H21N3O3S/c1-4-18-24-20-14-7-5-6-8-16(14)28-21(20)22(25-18)29-12-19(26)23-15-11-13(2)9-10-17(15)27-3/h5-11H,4,12H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.995 kcal/mol

Physical Properties
Molecular Weight: 407.494 g/mol	logS: -7.596	SlogP: 4.98619	Reactive groups: 0

Topological Properties
Globularity: 0.0199081	Sterimol/B1: 2.53562	Sterimol/B2: 3.19615	Sterimol/B3: 3.34165
Sterimol/B4: 9.74995	Sterimol/L: 19.7808

Surface and Volume Properties
Accessible surface: 706.94	Positive charged surface: 459.805	Negative charged surface: 241.591	Volume: 379.75
Hydrophobic surface: 565.374	Hydrophilic surface: 141.566

Pharmacophoric Properties
Hydrogen bond donors: 1	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.