MMsINC Database Search


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MMsINC code: MMs03884757

Type: Neutral
Formula: C₂₀H₁₇N₅O₂S

SMILES:

s1c(ccc1C(=O)NNC(=O)c1ccncc1)-c1nc2c(n1CC)cccc2

InChI:

InChI=1/C20H17N5O2S/c1-2-25-15-6-4-3-5-14(15)22-18(25)16-7-8-17(28-16)20(27)24-23-19(26)13-9-11-21-12-10-13/h3-12H,2H2,1H3,(H,23,26)(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4629 kcal/mol

Physical Properties
Molecular Weight: 391.455 g/mol	logS: -5.42731	SlogP: 3.5209	Reactive groups: 0

Topological Properties
Globularity: 0.0145781	Sterimol/B1: 2.00589	Sterimol/B2: 2.34083	Sterimol/B3: 4.24096
Sterimol/B4: 7.27835	Sterimol/L: 21.0974

Surface and Volume Properties
Accessible surface: 657.594	Positive charged surface: 381.808	Negative charged surface: 275.785	Volume: 356.75
Hydrophobic surface: 495.41	Hydrophilic surface: 162.184

Pharmacophoric Properties
Hydrogen bond donors: 2	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.