MMsINC Database Search


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MMsINC code: MMs03810018

Type: Neutral
Formula: C₂₆H₂₄N₂S

SMILES:

S(C)c1ccc(cc1)C(c1c2c([nH]c1C)cccc2)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C26H24N2S/c1-16-24(20-8-4-6-10-22(20)27-16)26(18-12-14-19(29-3)15-13-18)25-17(2)28-23-11-7-5-9-21(23)25/h4-15,26-28H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.122 kcal/mol

Physical Properties
Molecular Weight: 396.558 g/mol	logS: -7.05825	SlogP: 7.16814	Reactive groups: 0

Topological Properties
Globularity: 0.462569	Sterimol/B1: 3.47569	Sterimol/B2: 5.16192	Sterimol/B3: 6.5938
Sterimol/B4: 7.24387	Sterimol/L: 13.3991

Surface and Volume Properties
Accessible surface: 638.297	Positive charged surface: 361.796	Negative charged surface: 274.805	Volume: 394.125
Hydrophobic surface: 544.632	Hydrophilic surface: 93.665

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.