MMsINC Database Search


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MMsINC code: MMs01015381

Type: Neutral
Formula: C₂₀H₂₂N₄OS

SMILES:

S(Cc1ccc(cc1)C)c1nc2c(n1CC(=O)N1CCCC1)cncc2

InChI:

InChI=1/C20H22N4OS/c1-15-4-6-16(7-5-15)14-26-20-22-17-8-9-21-12-18(17)24(20)13-19(25)23-10-2-3-11-23/h4-9,12H,2-3,10-11,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0573 kcal/mol

Physical Properties
Molecular Weight: 366.489 g/mol	logS: -4.92437	SlogP: 4.18722	Reactive groups: 0

Topological Properties
Globularity: 0.0716221	Sterimol/B1: 3.48956	Sterimol/B2: 3.64168	Sterimol/B3: 4.48723
Sterimol/B4: 9.54413	Sterimol/L: 16.3359

Surface and Volume Properties
Accessible surface: 656.504	Positive charged surface: 453.948	Negative charged surface: 202.556	Volume: 355.875
Hydrophobic surface: 568.084	Hydrophilic surface: 88.42

Pharmacophoric Properties
Hydrogen bond donors: 0	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.