MMsINC Database Search


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MMsINC code: MMs01100288

Type: Neutral
Formula: C₂₁H₂₈N₄S₂

SMILES:

S=C(Nc1ccc(cc1)C)NCCCCCNC(=S)Nc1ccc(cc1)C

InChI:

InChI=1/C21H28N4S2/c1-16-6-10-18(11-7-16)24-20(26)22-14-4-3-5-15-23-21(27)25-19-12-8-17(2)9-13-19/h6-13H,3-5,14-15H2,1-2H3,(H2,22,24,26)(H2,23,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.052 kcal/mol

Physical Properties
Molecular Weight: 400.615 g/mol	logS: -7.25227	SlogP: 4.74674	Reactive groups: 0

Topological Properties
Globularity: 0.012395	Sterimol/B1: 2.535	Sterimol/B2: 2.88577	Sterimol/B3: 3.2564
Sterimol/B4: 4.62195	Sterimol/L: 26.485

Surface and Volume Properties
Accessible surface: 753.118	Positive charged surface: 478.407	Negative charged surface: 274.711	Volume: 403.25
Hydrophobic surface: 571.499	Hydrophilic surface: 181.619

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	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.