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MMsINC code: MMs01372961

Type: Neutral
Formula: C₂₁H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)c1ccccc1-c1ccccc1

InChI:

InChI=1/C21H20N2O3S/c22-27(25,26)18-12-10-16(11-13-18)14-15-23-21(24)20-9-5-4-8-19(20)17-6-2-1-3-7-17/h1-13H,14-15H2,(H,23,24)(H2,22,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3 kcal/mol

Physical Properties
Molecular Weight: 380.468 g/mol	logS: -6.01337	SlogP: 2.97347	Reactive groups: 0

Topological Properties
Globularity: 0.0462864	Sterimol/B1: 2.56504	Sterimol/B2: 3.60197	Sterimol/B3: 3.71132
Sterimol/B4: 9.59126	Sterimol/L: 18.4046

Surface and Volume Properties
Accessible surface: 655.965	Positive charged surface: 362.532	Negative charged surface: 291.077	Volume: 352.75
Hydrophobic surface: 502.78	Hydrophilic surface: 153.185

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01372962
ENAMINE-ZINC03325637