MMsINC Database Search


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MMsINC code: MMs00224254

Type: Neutral
Formula: C₂₁H₂₀N₂O₃S

SMILES:

S(CC(=O)Nc1ccccc1CC)c1nc2c(cc1C)cc1OCOc1c2

InChI:

InChI=1/C21H20N2O3S/c1-3-14-6-4-5-7-16(14)22-20(24)11-27-21-13(2)8-15-9-18-19(26-12-25-18)10-17(15)23-21/h4-10H,3,11-12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0815 kcal/mol

Physical Properties
Molecular Weight: 380.468 g/mol	logS: -6.09377	SlogP: 4.56509	Reactive groups: 0

Topological Properties
Globularity: 0.0178349	Sterimol/B1: 2.43212	Sterimol/B2: 2.86484	Sterimol/B3: 3.35186
Sterimol/B4: 9.05407	Sterimol/L: 18.523

Surface and Volume Properties
Accessible surface: 651.351	Positive charged surface: 401.872	Negative charged surface: 244.303	Volume: 354.75
Hydrophobic surface: 502.344	Hydrophilic surface: 149.007

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.