MMsINC Database Search


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MMsINC code: MMs02996803

Type: Neutral
Formula: C₂₈H₁₈N₄S

SMILES:

S(c1ccc(cc1)-c1nc2c(nc1)cccc2)c1ccc(cc1)-c1nc2c(nc1)cccc2

InChI:

InChI=1/C28H18N4S/c1-3-7-25-23(5-1)29-17-27(31-25)19-9-13-21(14-10-19)33-22-15-11-20(12-16-22)28-18-30-24-6-2-4-8-26(24)32-28/h1-18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.643 kcal/mol

Physical Properties
Molecular Weight: 442.546 g/mol	logS: -7.6189	SlogP: 7.0582	Reactive groups: 0

Topological Properties
Globularity: 0.0391549	Sterimol/B1: 3.09196	Sterimol/B2: 3.96318	Sterimol/B3: 4.17373
Sterimol/B4: 9.65658	Sterimol/L: 21.294

Surface and Volume Properties
Accessible surface: 733.905	Positive charged surface: 396.757	Negative charged surface: 326.404	Volume: 421.625
Hydrophobic surface: 614.771	Hydrophilic surface: 119.134

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.