MMsINC Database Search


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MMsINC code: MMs00241690

Type: Neutral
Formula: C₂₁H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)N1CCc2c1cccc2)Cc1ccccc1

InChI:

InChI=1/C21H24N2O3S/c24-21(23-14-12-18-9-4-5-11-20(18)23)19-10-6-13-22(15-19)27(25,26)16-17-7-2-1-3-8-17/h1-5,7-9,11,19H,6,10,12-16H2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0829 kcal/mol

Physical Properties
Molecular Weight: 384.5 g/mol	logS: -3.62565	SlogP: 3.08407	Reactive groups: 0

Topological Properties
Globularity: 0.0974282	Sterimol/B1: 2.9281	Sterimol/B2: 4.02974	Sterimol/B3: 4.39465
Sterimol/B4: 7.87456	Sterimol/L: 18.1913

Surface and Volume Properties
Accessible surface: 632.437	Positive charged surface: 387.127	Negative charged surface: 245.31	Volume: 363
Hydrophobic surface: 562.18	Hydrophilic surface: 70.257

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.