MMsINC Database Search


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MMsINC code: MMs02743245

Type: Neutral
Formula: C₂₀H₂₂N₂O₂S

SMILES:

s1c2CCCCc2c2c1N(CCO)C(=O)CN=C2c1cc(ccc1)C

InChI:

InChI=1/C20H22N2O2S/c1-13-5-4-6-14(11-13)19-18-15-7-2-3-8-16(15)25-20(18)22(9-10-23)17(24)12-21-19/h4-6,11,23H,2-3,7-10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.911 kcal/mol

Physical Properties
Molecular Weight: 354.474 g/mol	logS: -5.1226	SlogP: 3.11156	Reactive groups: 0

Topological Properties
Globularity: 0.238924	Sterimol/B1: 2.53398	Sterimol/B2: 4.00355	Sterimol/B3: 4.85475
Sterimol/B4: 9.06467	Sterimol/L: 13.6859

Surface and Volume Properties
Accessible surface: 574.945	Positive charged surface: 407.071	Negative charged surface: 167.875	Volume: 337.375
Hydrophobic surface: 496.701	Hydrophilic surface: 78.244

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.