MMsINC Database Search


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MMsINC code: MMs03038503

Type: Neutral
Formula: C₂₁H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc2c([nH]c(-c3cc(C)c(cc3)C)c2C=O)cc1

InChI:

InChI=1/C21H24N2O3S/c1-5-23(6-2)27(25,26)17-9-10-20-18(12-17)19(13-24)21(22-20)16-8-7-14(3)15(4)11-16/h7-13,22H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3772 kcal/mol

Physical Properties
Molecular Weight: 384.5 g/mol	logS: -5.59189	SlogP: 4.29474	Reactive groups: 1

Topological Properties
Globularity: 0.0366963	Sterimol/B1: 2.5417	Sterimol/B2: 2.57433	Sterimol/B3: 5.04424
Sterimol/B4: 6.89989	Sterimol/L: 18.8185

Surface and Volume Properties
Accessible surface: 631.701	Positive charged surface: 376.48	Negative charged surface: 251.168	Volume: 367.5
Hydrophobic surface: 471.984	Hydrophilic surface: 159.717

Pharmacophoric Properties
Hydrogen bond donors: 1	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.