MMsINC Database Search


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MMsINC code: MMs03963692

Type: Ionized
Formula: C₂₃H₃₂N₃O₃S+

SMILES:

S(=O)(=O)(NC(C)C)c1ccc(cc1)CCC(=O)N1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C23H31N3O3S/c1-19(2)24-30(28,29)22-11-8-20(9-12-22)10-13-23(27)26-16-14-25(15-17-26)18-21-6-4-3-5-7-21/h3-9,11-12,19,24H,10,13-18H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4113 kcal/mol

Physical Properties
Molecular Weight: 430.593 g/mol	logS: -3.65105	SlogP: 1.49957	Reactive groups: 0

Topological Properties
Globularity: 0.0381219	Sterimol/B1: 2.73756	Sterimol/B2: 4.29596	Sterimol/B3: 4.98276
Sterimol/B4: 6.82149	Sterimol/L: 21.7021

Surface and Volume Properties
Accessible surface: 749.024	Positive charged surface: 501.23	Negative charged surface: 247.794	Volume: 428.875
Hydrophobic surface: 580.373	Hydrophilic surface: 168.651

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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Parent related molecule:

MMs03963691
VITASM-ZINC04741035