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MMsINC code: MMs01211630

Type: Ionized
Formula: C₁₉H₃₀N₅O₂S+

SMILES:

S(Cc1oc(cc1)C(=O)NCC[NH+](C)C)c1nc(cc(n1)N(CC)CC)C

InChI:

InChI=1/C19H29N5O2S/c1-6-24(7-2)17-12-14(3)21-19(22-17)27-13-15-8-9-16(26-15)18(25)20-10-11-23(4)5/h8-9,12H,6-7,10-11,13H2,1-5H3,(H,20,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.3634 kcal/mol

Physical Properties
Molecular Weight: 392.548 g/mol	logS: -4.80938	SlogP: 1.65722	Reactive groups: 0

Topological Properties
Globularity: 0.0438912	Sterimol/B1: 2.83671	Sterimol/B2: 3.72231	Sterimol/B3: 5.61805
Sterimol/B4: 7.16814	Sterimol/L: 21.7632

Surface and Volume Properties
Accessible surface: 748.603	Positive charged surface: 566.263	Negative charged surface: 182.34	Volume: 398.375
Hydrophobic surface: 525.19	Hydrophilic surface: 223.413

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:

MMs01211629
COMGENEX-ZINC06802199