MMsINC Database Search


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MMsINC code: MMs03907511

Type: Neutral
Formula: C₂₁H₂₄N₂O₂S

SMILES:

S(=O)(=O)(NC(CC)c1ccccc1)c1c2c(ccc1)c(N(C)C)ccc2

InChI:

InChI=1/C21H24N2O2S/c1-4-19(16-10-6-5-7-11-16)22-26(24,25)21-15-9-12-17-18(21)13-8-14-20(17)23(2)3/h5-15,19,22H,4H2,1-3H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.36 kcal/mol

Physical Properties
Molecular Weight: 368.501 g/mol	logS: -5.32503	SlogP: 4.4309	Reactive groups: 0

Topological Properties
Globularity: 0.190449	Sterimol/B1: 3.70567	Sterimol/B2: 4.15111	Sterimol/B3: 4.74308
Sterimol/B4: 7.20422	Sterimol/L: 15.4601

Surface and Volume Properties
Accessible surface: 581.614	Positive charged surface: 394.748	Negative charged surface: 181.742	Volume: 360.625
Hydrophobic surface: 504.74	Hydrophilic surface: 76.874

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