MMsINC Database Search


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MMsINC code: MMs01703475

Type: Neutral
Formula: C₂₁H₁₈N₂O₄S

SMILES:

s1c2c(nc1C(N(C(=O)COC(=O)c1oc3c(c1)cccc3)C)C)cccc2

InChI:

InChI=1/C21H18N2O4S/c1-13(20-22-15-8-4-6-10-18(15)28-20)23(2)19(24)12-26-21(25)17-11-14-7-3-5-9-16(14)27-17/h3-11,13H,12H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9414 kcal/mol

Physical Properties
Molecular Weight: 394.451 g/mol	logS: -6.04348	SlogP: 4.5144	Reactive groups: 0

Topological Properties
Globularity: 0.0646472	Sterimol/B1: 2.19765	Sterimol/B2: 2.54025	Sterimol/B3: 5.97813
Sterimol/B4: 7.95202	Sterimol/L: 20.2836

Surface and Volume Properties
Accessible surface: 673.356	Positive charged surface: 381.047	Negative charged surface: 286.64	Volume: 359.75
Hydrophobic surface: 543.891	Hydrophilic surface: 129.465

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.