MMsINC Database Search


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MMsINC code: MMs00168009

Type: Neutral
Formula: C₂₀H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)NCc1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C20H24N2O3S/c1-16-9-11-17(12-10-16)14-21-20(23)18-6-5-13-22(15-18)26(24,25)19-7-3-2-4-8-19/h2-4,7-12,18H,5-6,13-15H2,1H3,(H,21,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4672 kcal/mol

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -4.02169	SlogP: 2.97852	Reactive groups: 0

Topological Properties
Globularity: 0.10288	Sterimol/B1: 3.12957	Sterimol/B2: 4.59467	Sterimol/B3: 5.19264
Sterimol/B4: 6.15052	Sterimol/L: 17.1615

Surface and Volume Properties
Accessible surface: 642.435	Positive charged surface: 385.03	Negative charged surface: 257.405	Volume: 354.125
Hydrophobic surface: 541.184	Hydrophilic surface: 101.251

Pharmacophoric Properties
Hydrogen bond donors: 1	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.