MMsINC Database Search


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MMsINC code: MMs02952503

Type: Neutral
Formula: C₂₁H₂₈N₂O₃S

SMILES:

S(=O)(=O)(N(C(C(=O)Nc1ccc(cc1)CCCC)C)c1ccc(cc1)C)C

InChI:

InChI=1/C21H28N2O3S/c1-5-6-7-18-10-12-19(13-11-18)22-21(24)17(3)23(27(4,25)26)20-14-8-16(2)9-15-20/h8-15,17H,5-7H2,1-4H3,(H,22,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8472 kcal/mol

Physical Properties
Molecular Weight: 388.532 g/mol	logS: -6.11558	SlogP: 4.13079	Reactive groups: 0

Topological Properties
Globularity: 0.125134	Sterimol/B1: 4.03444	Sterimol/B2: 4.56766	Sterimol/B3: 5.42986
Sterimol/B4: 6.82951	Sterimol/L: 16.853

Surface and Volume Properties
Accessible surface: 685.324	Positive charged surface: 420.411	Negative charged surface: 264.913	Volume: 381.75
Hydrophobic surface: 565.005	Hydrophilic surface: 120.319

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.