MMsINC Database Search


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MMsINC code: MMs03160355

Type: Ionized
Formula: C₂₃H₃₂N₃O₃S+

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1122 kcal/mol

Physical Properties
Molecular Weight: 430.593 g/mol	logS: -5.1895	SlogP: 1.67062	Reactive groups: 0

Topological Properties
Globularity: 0.124096	Sterimol/B1: 2.3962	Sterimol/B2: 2.52648	Sterimol/B3: 6.61308
Sterimol/B4: 11.3365	Sterimol/L: 18.0112

Surface and Volume Properties
Accessible surface: 728.665	Positive charged surface: 518.879	Negative charged surface: 209.786	Volume: 430.875
Hydrophobic surface: 568.068	Hydrophilic surface: 160.597

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs03160354
PUBCHEM-ZINC04701652