MMsINC Database Search


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MMsINC code: MMs00912860

Type: Neutral
Formula: C₂₁H₂₄N₂O₂S

SMILES:

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

InChI:

InChI=1/C21H24N2O2S/c1-3-4-11-22-21(25)17-9-10-19-18(12-17)23(20(24)14-26-19)13-16-7-5-15(2)6-8-16/h5-10,12H,3-4,11,13-14H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7749 kcal/mol

Physical Properties
Molecular Weight: 368.501 g/mol	logS: -6.08337	SlogP: 4.43022	Reactive groups: 0

Topological Properties
Globularity: 0.0659462	Sterimol/B1: 3.83886	Sterimol/B2: 4.23858	Sterimol/B3: 5.3933
Sterimol/B4: 7.00046	Sterimol/L: 18.0917

Surface and Volume Properties
Accessible surface: 647.361	Positive charged surface: 405.12	Negative charged surface: 242.241	Volume: 362.75
Hydrophobic surface: 505.491	Hydrophilic surface: 141.87

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.