MMsINC Database Search


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MMsINC code: MMs00348535

Type: Ionized
Formula: C₁₉H₂₅N₄O₄S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)CCNC(=O)C(=O)NC)c1cc2c(cc1)cccc2

InChI:

InChI=1/C19H24N4O4S/c1-20-18(24)19(25)21-8-9-22-10-12-23(13-11-22)28(26,27)17-7-6-15-4-2-3-5-16(15)14-17/h2-7,14H,8-13H2,1H3,(H,20,24)(H,21,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1593 kcal/mol

Physical Properties
Molecular Weight: 405.499 g/mol	logS: -3.5438	SlogP: -1.4088	Reactive groups: 0

Topological Properties
Globularity: 0.0662622	Sterimol/B1: 4.1758	Sterimol/B2: 4.20676	Sterimol/B3: 4.31885
Sterimol/B4: 5.95669	Sterimol/L: 20.6525

Surface and Volume Properties
Accessible surface: 676.928	Positive charged surface: 454.274	Negative charged surface: 212.574	Volume: 378.75
Hydrophobic surface: 481.299	Hydrophilic surface: 195.629

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs00348534
ASINEX-ZINC04523796