MMsINC Database Search


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MMsINC code: MMs00974965

Type: Neutral
Formula: C₂₁H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CCCC)c1cc2CCN(c2cc1)C(=O)C

InChI:

InChI=1/C21H26N2O3S/c1-3-4-13-22(16-18-8-6-5-7-9-18)27(25,26)20-10-11-21-19(15-20)12-14-23(21)17(2)24/h5-11,15H,3-4,12-14,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8399 kcal/mol

Physical Properties
Molecular Weight: 386.516 g/mol	logS: -4.39787	SlogP: 3.85297	Reactive groups: 0

Topological Properties
Globularity: 0.0712399	Sterimol/B1: 2.56111	Sterimol/B2: 2.86124	Sterimol/B3: 5.3105
Sterimol/B4: 9.33386	Sterimol/L: 18.0047

Surface and Volume Properties
Accessible surface: 638.524	Positive charged surface: 391.657	Negative charged surface: 246.867	Volume: 375.875
Hydrophobic surface: 530.384	Hydrophilic surface: 108.14

Pharmacophoric Properties
Hydrogen bond donors: 0	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.