MMsINC Database Search


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MMsINC code: MMs02800110

Type: Neutral
Formula: C₂₁H₂₃N₃O₂S

SMILES:

S(=O)(=O)(N1CCC(CC1)c1n[nH]c(c1)-c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C21H23N3O2S/c1-16-7-9-19(10-8-16)27(25,26)24-13-11-18(12-14-24)21-15-20(22-23-21)17-5-3-2-4-6-17/h2-10,15,18H,11-14H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6969 kcal/mol

Physical Properties
Molecular Weight: 381.5 g/mol	logS: -5.01281	SlogP: 3.95342	Reactive groups: 0

Topological Properties
Globularity: 0.104253	Sterimol/B1: 2.1109	Sterimol/B2: 3.37976	Sterimol/B3: 4.28088
Sterimol/B4: 9.78501	Sterimol/L: 15.7637

Surface and Volume Properties
Accessible surface: 636.536	Positive charged surface: 367.736	Negative charged surface: 268.8	Volume: 361.5
Hydrophobic surface: 521.68	Hydrophilic surface: 114.856

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.