MMsINC Database Search


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MMsINC code: MMs01497680

Type: Neutral
Formula: C₂₃H₃₂N₃O₃S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)CC(=O)Nc1c(cccc1C)C(C)C)c1ccc(cc1)C

InChI:

InChI=1/C23H31N3O3S/c1-17(2)21-7-5-6-19(4)23(21)24-22(27)16-25-12-14-26(15-13-25)30(28,29)20-10-8-18(3)9-11-20/h5-11,17H,12-16H2,1-4H3,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.413 kcal/mol

Physical Properties
Molecular Weight: 430.593 g/mol	logS: -5.14251	SlogP: 1.95474	Reactive groups: 0

Topological Properties
Globularity: 0.400142	Sterimol/B1: 2.3936	Sterimol/B2: 3.52411	Sterimol/B3: 6.49165
Sterimol/B4: 8.60544	Sterimol/L: 14.0501

Surface and Volume Properties
Accessible surface: 606.779	Positive charged surface: 413.852	Negative charged surface: 192.927	Volume: 429.625
Hydrophobic surface: 481.538	Hydrophilic surface: 125.241

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

MMs01497681
ENAMINE-ZINC03538987