MMsINC Database Search


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MMsINC code: MMs00975079

Type: Neutral
Formula: C₂₁H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N(CC)c1cc(C)c(cc1)C)c1cc2CCN(c2cc1)C(=O)CC

InChI:

InChI=1/C21H26N2O3S/c1-5-21(24)22-12-11-17-14-19(9-10-20(17)22)27(25,26)23(6-2)18-8-7-15(3)16(4)13-18/h7-10,13-14H,5-6,11-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.589 kcal/mol

Physical Properties
Molecular Weight: 386.516 g/mol	logS: -4.88645	SlogP: 3.81771	Reactive groups: 0

Topological Properties
Globularity: 0.0582964	Sterimol/B1: 3.05036	Sterimol/B2: 3.44438	Sterimol/B3: 4.91452
Sterimol/B4: 8.14962	Sterimol/L: 17.6467

Surface and Volume Properties
Accessible surface: 640.277	Positive charged surface: 400.772	Negative charged surface: 239.505	Volume: 370.5
Hydrophobic surface: 519.133	Hydrophilic surface: 121.144

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.