MMsINC Database Search


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MMsINC code: MMs03126165

Type: Neutral
Formula: C₂₁H₂₅NO₃S

SMILES:

S1CC(N(C(=O)c2cc3c(cc2)cccc3)C1CC)C(OCCCC)=O

InChI:

InChI=1/C21H25NO3S/c1-3-5-12-25-21(24)18-14-26-19(4-2)22(18)20(23)17-11-10-15-8-6-7-9-16(15)13-17/h6-11,13,18-19H,3-5,12,14H2,1-2H3/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.003 kcal/mol

Physical Properties
Molecular Weight: 371.501 g/mol	logS: -6.3057	SlogP: 4.4768	Reactive groups: 0

Topological Properties
Globularity: 0.13959	Sterimol/B1: 2.50636	Sterimol/B2: 3.22674	Sterimol/B3: 4.79569
Sterimol/B4: 9.79848	Sterimol/L: 15.5322

Surface and Volume Properties
Accessible surface: 629.145	Positive charged surface: 410.756	Negative charged surface: 212.413	Volume: 360.375
Hydrophobic surface: 515.337	Hydrophilic surface: 113.808

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.