MMsINC Database Search


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MMsINC code: MMs01515768

Type: Neutral
Formula: C₂₁H₂₂N₂O₃S

SMILES:

s1cccc1-c1nc2c(cccc2)c(c1)C(OCC(=O)NC(CC)CC)=O

InChI:

InChI=1/C21H22N2O3S/c1-3-14(4-2)22-20(24)13-26-21(25)16-12-18(19-10-7-11-27-19)23-17-9-6-5-8-15(16)17/h5-12,14H,3-4,13H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9678 kcal/mol

Physical Properties
Molecular Weight: 382.484 g/mol	logS: -5.60341	SlogP: 4.4249	Reactive groups: 0

Topological Properties
Globularity: 0.054859	Sterimol/B1: 2.0168	Sterimol/B2: 5.9079	Sterimol/B3: 6.59713
Sterimol/B4: 7.99776	Sterimol/L: 16.8234

Surface and Volume Properties
Accessible surface: 667.486	Positive charged surface: 387.402	Negative charged surface: 275.286	Volume: 366.125
Hydrophobic surface: 545.847	Hydrophilic surface: 121.639

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.