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PUBCHEM-ZINC06036932

MMsINC code: MMs03506895

Type: Ionized
Formula: C₂₁H₂₈NOS+

SMILES:

S1CCc2cc(ccc12)C(O)C([NH2+]CCCCc1ccccc1)C

InChI:

InChI=1/C21H27NOS/c1-16(22-13-6-5-9-17-7-3-2-4-8-17)21(23)19-10-11-20-18(15-19)12-14-24-20/h2-4,7-8,10-11,15-16,21-23H,5-6,9,12-14H2,1H3/p+1/t16-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9605 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 342.527 g/mol	logS: -4.97729	SlogP: 3.43844	Reactive groups: 0

Topological Properties
Globularity: 0.0661262	Sterimol/B1: 2.17057	Sterimol/B2: 2.19895	Sterimol/B3: 5.58254
Sterimol/B4: 8.64815	Sterimol/L: 19.5752

Surface and Volume Properties
Accessible surface: 660.804	Positive charged surface: 443.114	Negative charged surface: 217.69	Volume: 362.125
Hydrophobic surface: 553.19	Hydrophilic surface: 107.614

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03506894
PUBCHEM-ZINC06036932