MMsINC Database Search


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MMsINC code: MMs00254832

Type: Neutral
Formula: C₂₁H₂₀N₂O₃S

SMILES:

s1cccc1C(=O)NC(Nc1ccc(OCC)cc1)C(=O)c1ccccc1

InChI:

InChI=1/C21H20N2O3S/c1-2-26-17-12-10-16(11-13-17)22-20(19(24)15-7-4-3-5-8-15)23-21(25)18-9-6-14-27-18/h3-14,20,22H,2H2,1H3,(H,23,25)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4427 kcal/mol

Physical Properties
Molecular Weight: 380.468 g/mol	logS: -5.28605	SlogP: 4.1977	Reactive groups: 0

Topological Properties
Globularity: 0.0685668	Sterimol/B1: 2.87028	Sterimol/B2: 4.64425	Sterimol/B3: 5.69134
Sterimol/B4: 7.00245	Sterimol/L: 18.2808

Surface and Volume Properties
Accessible surface: 655.311	Positive charged surface: 351.477	Negative charged surface: 303.834	Volume: 360.25
Hydrophobic surface: 553.876	Hydrophilic surface: 101.435

Pharmacophoric Properties
Hydrogen bond donors: 2	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.