MMsINC Database Search


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MMsINC code: MMs02278988

Type: Neutral
Formula: C₂₁H₂₆N₄OS₂

SMILES:

s1cccc1C(=O)N(C(=S)N1CCN(CC1)c1ncccc1)C1CCCCC1

InChI:

InChI=1/C21H26N4OS2/c26-20(18-9-6-16-28-18)25(17-7-2-1-3-8-17)21(27)24-14-12-23(13-15-24)19-10-4-5-11-22-19/h4-6,9-11,16-17H,1-3,7-8,12-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=255.004 kcal/mol

Physical Properties
Molecular Weight: 414.598 g/mol	logS: -5.22098	SlogP: 4.0251	Reactive groups: 0

Topological Properties
Globularity: 0.127006	Sterimol/B1: 2.43055	Sterimol/B2: 5.45821	Sterimol/B3: 5.84808
Sterimol/B4: 7.02316	Sterimol/L: 17.0983

Surface and Volume Properties
Accessible surface: 628.821	Positive charged surface: 410.104	Negative charged surface: 218.717	Volume: 384.625
Hydrophobic surface: 555.271	Hydrophilic surface: 73.55

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.