MMsINC Database Search


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MMsINC code: MMs01624884

Type: Neutral
Formula: C₂₁H₁₉NO₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(Oc1c2c(ccc1)cccc2)=O

InChI:

InChI=1/C21H19NO4S/c23-21(26-20-12-6-8-16-7-1-2-11-19(16)20)17-9-5-10-18(15-17)27(24,25)22-13-3-4-14-22/h1-2,5-12,15H,3-4,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7266 kcal/mol

Physical Properties
Molecular Weight: 381.452 g/mol	logS: -5.84276	SlogP: 3.8435	Reactive groups: 0

Topological Properties
Globularity: 0.0832814	Sterimol/B1: 2.51069	Sterimol/B2: 3.4517	Sterimol/B3: 5.12205
Sterimol/B4: 7.67596	Sterimol/L: 16.3581

Surface and Volume Properties
Accessible surface: 622.706	Positive charged surface: 351.099	Negative charged surface: 263.248	Volume: 350.125
Hydrophobic surface: 538.094	Hydrophilic surface: 84.612

Pharmacophoric Properties
Hydrogen bond donors: 0	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.