MMsINC Database Search


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MMsINC code: MMs02344675

Type: Neutral
Formula: C₂₁H₂₂N₂O₂S

SMILES:

S(=O)(=O)(NN(Cc1ccccc1)Cc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C21H22N2O2S/c1-18-12-14-21(15-13-18)26(24,25)22-23(16-19-8-4-2-5-9-19)17-20-10-6-3-7-11-20/h2-15,22H,16-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.479 kcal/mol

Physical Properties
Molecular Weight: 366.485 g/mol	logS: -5.28809	SlogP: 4.42352	Reactive groups: 0

Topological Properties
Globularity: 0.183633	Sterimol/B1: 2.45218	Sterimol/B2: 3.70535	Sterimol/B3: 5.09537
Sterimol/B4: 7.27683	Sterimol/L: 13.5988

Surface and Volume Properties
Accessible surface: 549.466	Positive charged surface: 338.324	Negative charged surface: 211.142	Volume: 352.5
Hydrophobic surface: 486.114	Hydrophilic surface: 63.352

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.