MMsINC Database Search


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MMsINC code: MMs01660489

Type: Neutral
Formula: C₂₁H₂₂N₂O₃S

SMILES:

s1c(C)c(nc1NC(=O)CCc1ccc(OC)cc1)-c1ccc(OC)cc1

InChI:

InChI=1/C21H22N2O3S/c1-14-20(16-7-11-18(26-3)12-8-16)23-21(27-14)22-19(24)13-6-15-4-9-17(25-2)10-5-15/h4-5,7-12H,6,13H2,1-3H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4171 kcal/mol

Physical Properties
Molecular Weight: 382.484 g/mol	logS: -5.57896	SlogP: 4.70699	Reactive groups: 0

Topological Properties
Globularity: 0.0263429	Sterimol/B1: 2.41058	Sterimol/B2: 3.40364	Sterimol/B3: 3.90213
Sterimol/B4: 7.13988	Sterimol/L: 23.7527

Surface and Volume Properties
Accessible surface: 679.857	Positive charged surface: 453.745	Negative charged surface: 226.113	Volume: 365.5
Hydrophobic surface: 593.281	Hydrophilic surface: 86.576

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.