MMsINC Database Search


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MMsINC code: MMs02733062

Type: Neutral
Formula: C₂₁H₁₅N₇S

SMILES:

s1cccc1-c1nc(ncc1-c1nnnn1-c1ccc(cc1)C)-c1ccncc1

InChI:

InChI=1/C21H15N7S/c1-14-4-6-16(7-5-14)28-21(25-26-27-28)17-13-23-20(15-8-10-22-11-9-15)24-19(17)18-3-2-12-29-18/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.666 kcal/mol

Physical Properties
Molecular Weight: 397.466 g/mol	logS: -6.56102	SlogP: 4.21822	Reactive groups: 0

Topological Properties
Globularity: 0.101427	Sterimol/B1: 2.28753	Sterimol/B2: 4.29215	Sterimol/B3: 4.72045
Sterimol/B4: 9.82808	Sterimol/L: 14.7567

Surface and Volume Properties
Accessible surface: 634.873	Positive charged surface: 342.401	Negative charged surface: 256.791	Volume: 363.375
Hydrophobic surface: 561.889	Hydrophilic surface: 72.984

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.