MMsINC Database Search


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MMsINC code: MMs01657410

Type: Neutral
Formula: C₂₁H₂₁NO₃S

SMILES:

s1c2c(cc1C(OCC(=O)NC(CCc1ccccc1)C)=O)cccc2

InChI:

InChI=1/C21H21NO3S/c1-15(11-12-16-7-3-2-4-8-16)22-20(23)14-25-21(24)19-13-17-9-5-6-10-18(17)26-19/h2-10,13,15H,11-12,14H2,1H3,(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7505 kcal/mol

Physical Properties
Molecular Weight: 367.469 g/mol	logS: -5.95088	SlogP: 4.19557	Reactive groups: 0

Topological Properties
Globularity: 0.0396866	Sterimol/B1: 2.21545	Sterimol/B2: 2.50106	Sterimol/B3: 4.92019
Sterimol/B4: 7.5027	Sterimol/L: 21.8716

Surface and Volume Properties
Accessible surface: 678.161	Positive charged surface: 373.616	Negative charged surface: 298.386	Volume: 356.125
Hydrophobic surface: 576.773	Hydrophilic surface: 101.388

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.