MMsINC Database Search


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MMsINC code: MMs00906533

Type: Neutral
Formula: C₂₂H₂₄N₂O₂S

SMILES:

S1CC(=O)N(c2cc(ccc12)C(=O)NC1CCCC1)Cc1ccc(cc1)C

InChI:

InChI=1/C22H24N2O2S/c1-15-6-8-16(9-7-15)13-24-19-12-17(10-11-20(19)27-14-21(24)25)22(26)23-18-4-2-3-5-18/h6-12,18H,2-5,13-14H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4677 kcal/mol

Physical Properties
Molecular Weight: 380.512 g/mol	logS: -5.99509	SlogP: 4.57272	Reactive groups: 0

Topological Properties
Globularity: 0.0806387	Sterimol/B1: 2.24115	Sterimol/B2: 3.4653	Sterimol/B3: 4.811
Sterimol/B4: 9.89514	Sterimol/L: 16.679

Surface and Volume Properties
Accessible surface: 647.122	Positive charged surface: 400.24	Negative charged surface: 246.881	Volume: 368.5
Hydrophobic surface: 535.919	Hydrophilic surface: 111.203

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.