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MMsINC code: MMs01606253

Type: Tautomer
Formula: C₂₀H₂₂N₄O₃S

SMILES:

s1c(C)c(cc1C)C(=O)CCC(=O)NNC(=O)Cc1nc2c(n1C)cccc2

InChI:

InChI=1/C20H22N4O3S/c1-12-10-14(13(2)28-12)17(25)8-9-19(26)22-23-20(27)11-18-21-15-6-4-5-7-16(15)24(18)3/h4-7,10H,8-9,11H2,1-3H3,(H,22,26)(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.441 kcal/mol

Physical Properties
Molecular Weight: 398.487 g/mol	logS: -4.16612	SlogP: 2.96381	Reactive groups: 0

Topological Properties
Globularity: 0.0312027	Sterimol/B1: 2.29311	Sterimol/B2: 4.04064	Sterimol/B3: 4.34555
Sterimol/B4: 7.17141	Sterimol/L: 22.2322

Surface and Volume Properties
Accessible surface: 706.397	Positive charged surface: 428.783	Negative charged surface: 277.614	Volume: 374.5
Hydrophobic surface: 557.646	Hydrophilic surface: 148.751

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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Parent related molecule:

MMs01606252
ENAMINE-ZINC05268907