MMsINC Database Search


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MMsINC code: MMs03263253

Type: Neutral
Formula: C₁₈H₂₀N₅O₂S+

SMILES:

s1c[n+](Cc2cnc(nc2N)C)c(C)c1CCOC(=O)c1cccnc1

InChI:

InChI=1/C18H20N5O2S/c1-12-16(5-7-25-18(24)14-4-3-6-20-8-14)26-11-23(12)10-15-9-21-13(2)22-17(15)19/h3-4,6,8-9,11H,5,7,10H2,1-2H3,(H2,19,21,22)/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4882 kcal/mol

Physical Properties
Molecular Weight: 370.457 g/mol	logS: -2.23859	SlogP: 2.13381	Reactive groups: 0

Topological Properties
Globularity: 0.0414607	Sterimol/B1: 2.41156	Sterimol/B2: 4.43028	Sterimol/B3: 4.94089
Sterimol/B4: 5.20147	Sterimol/L: 20.008

Surface and Volume Properties
Accessible surface: 629.122	Positive charged surface: 433.168	Negative charged surface: 195.953	Volume: 345.625
Hydrophobic surface: 462.997	Hydrophilic surface: 166.125

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.