MMsINC Database Search


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MMsINC code: MMs01438080

Type: Neutral
Formula: C₂₁H₂₃N₅O₃S₂

SMILES:

S(CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1nc(cn1N)-c1ccccc1

InChI:

InChI=1/C21H23N5O3S2/c22-26-15-19(17-7-3-1-4-8-17)23-21(26)30-16-20(27)24-11-13-25(14-12-24)31(28,29)18-9-5-2-6-10-18/h1-10,15H,11-14,16,22H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6283 kcal/mol

Physical Properties
Molecular Weight: 457.579 g/mol	logS: -5.91067	SlogP: 1.8891	Reactive groups: 0

Topological Properties
Globularity: 0.0571956	Sterimol/B1: 2.48801	Sterimol/B2: 3.47873	Sterimol/B3: 4.84844
Sterimol/B4: 9.31418	Sterimol/L: 19.3052

Surface and Volume Properties
Accessible surface: 731.546	Positive charged surface: 418.418	Negative charged surface: 313.129	Volume: 410.75
Hydrophobic surface: 523.377	Hydrophilic surface: 208.169

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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.