MMsINC Database Search


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MMsINC code: MMs01966754

Type: Neutral
Formula: C₂₁H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1cc2c([nH]c(C)c2C)cc1)c1ccccc1

InChI:

InChI=1/C21H23N3O3S/c1-15-16(2)22-20-9-8-17(14-19(15)20)21(25)23-10-12-24(13-11-23)28(26,27)18-6-4-3-5-7-18/h3-9,14,22H,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3262 kcal/mol

Physical Properties
Molecular Weight: 397.499 g/mol	logS: -4.04552	SlogP: 2.93144	Reactive groups: 0

Topological Properties
Globularity: 0.10669	Sterimol/B1: 2.10068	Sterimol/B2: 4.31977	Sterimol/B3: 6.43065
Sterimol/B4: 6.95833	Sterimol/L: 18.1151

Surface and Volume Properties
Accessible surface: 641.871	Positive charged surface: 381.857	Negative charged surface: 255.65	Volume: 368.25
Hydrophobic surface: 527.618	Hydrophilic surface: 114.253

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.