MMsINC Database Search


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MMsINC code: MMs01703540

Type: Neutral
Formula: C₂₀H₂₁NO₄S

SMILES:

s1c2CCCc2cc1C(OC(C(=O)N1CCOCC1)c1ccccc1)=O

InChI:

InChI=1/C20H21NO4S/c22-19(21-9-11-24-12-10-21)18(14-5-2-1-3-6-14)25-20(23)17-13-15-7-4-8-16(15)26-17/h1-3,5-6,13,18H,4,7-12H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.879 kcal/mol

Physical Properties
Molecular Weight: 371.457 g/mol	logS: -4.27283	SlogP: 3.08914	Reactive groups: 0

Topological Properties
Globularity: 0.0860234	Sterimol/B1: 2.48303	Sterimol/B2: 3.37981	Sterimol/B3: 4.44421
Sterimol/B4: 8.53731	Sterimol/L: 17.3351

Surface and Volume Properties
Accessible surface: 622.098	Positive charged surface: 419.379	Negative charged surface: 202.719	Volume: 346.125
Hydrophobic surface: 549.428	Hydrophilic surface: 72.67

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.