MMsINC Database Search


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MMsINC code: MMs01053303

Type: Neutral
Formula: C₂₀H₂₂N₄OS

SMILES:

S(Cc1ccc(cc1)C)c1nc2cccnc2n1CC(=O)N1CCCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3279 kcal/mol

Physical Properties
Molecular Weight: 366.489 g/mol	logS: -6.16143	SlogP: 4.18722	Reactive groups: 0

Topological Properties
Globularity: 0.0706705	Sterimol/B1: 3.49497	Sterimol/B2: 3.62917	Sterimol/B3: 4.81347
Sterimol/B4: 9.23293	Sterimol/L: 16.2475

Surface and Volume Properties
Accessible surface: 662.959	Positive charged surface: 454.219	Negative charged surface: 208.74	Volume: 357.625
Hydrophobic surface: 581.174	Hydrophilic surface: 81.785

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.