MMsINC Database Search


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MMsINC code: MMs01025601

Type: Neutral
Formula: C₂₁H₂₄N₂O₂S

SMILES:

S1(=O)(=O)N=C(NC(CCc2ccccc2)C)C(C)=C1c1ccc(cc1)C

InChI:

InChI=1/C21H24N2O2S/c1-15-9-13-19(14-10-15)20-17(3)21(23-26(20,24)25)22-16(2)11-12-18-7-5-4-6-8-18/h4-10,13-14,16H,11-12H2,1-3H3,(H,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2451 kcal/mol

Physical Properties
Molecular Weight: 368.501 g/mol	logS: -5.4183	SlogP: 4.07879	Reactive groups: 0

Topological Properties
Globularity: 0.0432127	Sterimol/B1: 3.24083	Sterimol/B2: 3.75736	Sterimol/B3: 4.3828
Sterimol/B4: 6.90075	Sterimol/L: 19.3895

Surface and Volume Properties
Accessible surface: 658.4	Positive charged surface: 358.06	Negative charged surface: 300.341	Volume: 362
Hydrophobic surface: 551.263	Hydrophilic surface: 107.137

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.