MMsINC Database Search


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MMsINC code: MMs03012421

Type: Neutral
Formula: C₂₀H₂₂N₄O₂S

SMILES:

s1c2CCCCc2cc1C(=O)NNC(=O)c1cc2nc(n(c2cc1)CC)C

InChI:

InChI=1/C20H22N4O2S/c1-3-24-12(2)21-15-10-14(8-9-16(15)24)19(25)22-23-20(26)18-11-13-6-4-5-7-17(13)27-18/h8-11H,3-7H2,1-2H3,(H,22,25)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1117 kcal/mol

Physical Properties
Molecular Weight: 382.488 g/mol	logS: -5.11209	SlogP: 3.64606	Reactive groups: 0

Topological Properties
Globularity: 0.00993135	Sterimol/B1: 2.08367	Sterimol/B2: 2.35886	Sterimol/B3: 3.72924
Sterimol/B4: 5.95923	Sterimol/L: 21.2586

Surface and Volume Properties
Accessible surface: 659.957	Positive charged surface: 410.045	Negative charged surface: 249.912	Volume: 361.125
Hydrophobic surface: 511.839	Hydrophilic surface: 148.118

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.