MMsINC Database Search


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MMsINC code: MMs00660659

Type: Neutral
Formula: C₂₀H₁₈N₄O₃S

SMILES:

s1cccc1C(=O)C=1C(N(CCCn2ccnc2)C(=O)C=1O)c1cccnc1

InChI:

InChI=1/C20H18N4O3S/c25-18(15-5-2-11-28-15)16-17(14-4-1-6-21-12-14)24(20(27)19(16)26)9-3-8-23-10-7-22-13-23/h1-2,4-7,10-13,17,26H,3,8-9H2/t17-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5125 kcal/mol

Physical Properties
Molecular Weight: 394.455 g/mol	logS: -2.90547	SlogP: 3.3701	Reactive groups: 1

Topological Properties
Globularity: 0.231016	Sterimol/B1: 2.51191	Sterimol/B2: 3.5675	Sterimol/B3: 8.10905
Sterimol/B4: 8.85778	Sterimol/L: 15.5934

Surface and Volume Properties
Accessible surface: 646.751	Positive charged surface: 398.239	Negative charged surface: 248.512	Volume: 360
Hydrophobic surface: 485.647	Hydrophilic surface: 161.104

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00660660
CHEMBRIDGE-ZINC01105853