MMsINC Database Search


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MMsINC code: MMs01234087

Type: Neutral
Formula: C₂₄H₂₄N₂O₂S₂

SMILES:

s1c2CCCCc2cc1C(=O)N(C(=O)c1sc2CCCCc2c1)c1ncccc1C

InChI:

InChI=1/C24H24N2O2S2/c1-15-7-6-12-25-22(15)26(23(27)20-13-16-8-2-4-10-18(16)29-20)24(28)21-14-17-9-3-5-11-19(17)30-21/h6-7,12-14H,2-5,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.377 kcal/mol

Physical Properties
Molecular Weight: 436.6 g/mol	logS: -6.40864	SlogP: 5.7577	Reactive groups: 0

Topological Properties
Globularity: 0.056594	Sterimol/B1: 2.28351	Sterimol/B2: 4.80553	Sterimol/B3: 5.50679
Sterimol/B4: 5.9704	Sterimol/L: 19.0903

Surface and Volume Properties
Accessible surface: 662.217	Positive charged surface: 472.046	Negative charged surface: 190.171	Volume: 398.25
Hydrophobic surface: 596.648	Hydrophilic surface: 65.569

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.