MMsINC Database Search


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MMsINC code: MMs01984616

Type: Neutral
Formula: C₂₁H₂₄N₂O₃S

SMILES:

S(=O)(=O)(NCCC=1CCCCC=1)c1c2c3c(ccc2)C(=O)N(c3cc1)CC

InChI:

InChI=1/C21H24N2O3S/c1-2-23-18-11-12-19(16-9-6-10-17(20(16)18)21(23)24)27(25,26)22-14-13-15-7-4-3-5-8-15/h6-7,9-12,22H,2-5,8,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3154 kcal/mol

Physical Properties
Molecular Weight: 384.5 g/mol	logS: -5.6138	SlogP: 3.9887	Reactive groups: 0

Topological Properties
Globularity: 0.147838	Sterimol/B1: 2.37165	Sterimol/B2: 4.69376	Sterimol/B3: 4.79491
Sterimol/B4: 9.28652	Sterimol/L: 15.7352

Surface and Volume Properties
Accessible surface: 637.517	Positive charged surface: 401.774	Negative charged surface: 227.436	Volume: 360.375
Hydrophobic surface: 488.905	Hydrophilic surface: 148.612

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.