MMsINC Database Search


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MMsINC code: MMs02244633

Type: Ionized
Formula: C₁₆H₂₀N₅OS+

SMILES:

s1cc2c(Nc3ncccc3N=C2N2CC[NH+](CC2)CCO)c1

InChI:

InChI=1/C16H19N5OS/c22-9-8-20-4-6-21(7-5-20)16-12-10-23-11-14(12)18-15-13(19-16)2-1-3-17-15/h1-3,10-11,22H,4-9H2,(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3982 kcal/mol

Physical Properties
Molecular Weight: 330.436 g/mol	logS: -1.84514	SlogP: 0.4712	Reactive groups: 0

Topological Properties
Globularity: 0.0755574	Sterimol/B1: 2.55399	Sterimol/B2: 3.23641	Sterimol/B3: 3.84681
Sterimol/B4: 9.66167	Sterimol/L: 15.1876

Surface and Volume Properties
Accessible surface: 554.244	Positive charged surface: 401.827	Negative charged surface: 152.417	Volume: 312
Hydrophobic surface: 433.894	Hydrophilic surface: 120.35

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs02244632
NCID-ZINC01589298