MMsINC Database Search


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MMsINC code: MMs01303391

Type: Neutral
Formula: C₂₄H₂₈N₂S₂

SMILES:

S(Sc1cc2c(N(C)C(=C)C2(C)C)cc1)c1cc2c(N(C)C(=C)C2(C)C)cc1

InChI:

InChI=1/C24H28N2S2/c1-15-23(3,4)19-13-17(9-11-21(19)25(15)7)27-28-18-10-12-22-20(14-18)24(5,6)16(2)26(22)8/h9-14H,1-2H2,3-8H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.61 kcal/mol

Physical Properties
Molecular Weight: 408.634 g/mol	logS: -7.48714	SlogP: 6.9682	Reactive groups: 1

Topological Properties
Globularity: 0.110098	Sterimol/B1: 3.89059	Sterimol/B2: 4.19568	Sterimol/B3: 5.19572
Sterimol/B4: 5.63243	Sterimol/L: 17.6472

Surface and Volume Properties
Accessible surface: 685.282	Positive charged surface: 423.444	Negative charged surface: 261.838	Volume: 414
Hydrophobic surface: 556.866	Hydrophilic surface: 128.416

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.