MMsINC Database Search


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MMsINC code: MMs01850897

Type: Neutral
Formula: C₂₃H₂₁N₄OS+

SMILES:

s1cc(nc1NC(=O)C[n+]1cc(n2CCCc12)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C23H20N4OS/c28-21(25-23-24-19(16-29-23)17-8-3-1-4-9-17)15-26-14-20(18-10-5-2-6-11-18)27-13-7-12-22(26)27/h1-6,8-11,14,16H,7,12-13,15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.319 kcal/mol

Physical Properties
Molecular Weight: 401.514 g/mol	logS: -6.22835	SlogP: 4.68377	Reactive groups: 0

Topological Properties
Globularity: 0.0522445	Sterimol/B1: 3.00869	Sterimol/B2: 3.65203	Sterimol/B3: 4.46733
Sterimol/B4: 8.35433	Sterimol/L: 21.1621

Surface and Volume Properties
Accessible surface: 693.711	Positive charged surface: 424.326	Negative charged surface: 269.385	Volume: 384.375
Hydrophobic surface: 597.872	Hydrophilic surface: 95.839

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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: 0

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Ions/Tautomers related molecules: no related molecules available.