MMsINC Database Search


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MMsINC code: MMs01053986

Type: Neutral
Formula: C₂₁H₂₂N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(=O)C)c1cc2c3CCCCCc3[nH]c2cc1

InChI:

InChI=1/C21H22N2O3S/c1-14(24)15-7-9-16(10-8-15)23-27(25,26)17-11-12-21-19(13-17)18-5-3-2-4-6-20(18)22-21/h7-13,22-23H,2-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9564 kcal/mol

Physical Properties
Molecular Weight: 382.484 g/mol	logS: -5.25292	SlogP: 4.44014	Reactive groups: 0

Topological Properties
Globularity: 0.10512	Sterimol/B1: 2.56225	Sterimol/B2: 4.17247	Sterimol/B3: 4.40591
Sterimol/B4: 8.12437	Sterimol/L: 17.3975

Surface and Volume Properties
Accessible surface: 617.599	Positive charged surface: 378.376	Negative charged surface: 233.813	Volume: 352.375
Hydrophobic surface: 467.632	Hydrophilic surface: 149.967

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: no related molecules available.