MMsINC Database Search


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MMsINC code: MMs01610117

Type: Neutral
Formula: C₂₇H₂₃N₃S

SMILES:

S1c2cc(ccc2N(c2c1cccc2)C)\C=N\N(Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C27H23N3S/c1-29-24-14-8-9-15-26(24)31-27-18-22(16-17-25(27)29)19-28-30(23-12-6-3-7-13-23)20-21-10-4-2-5-11-21/h2-19H,20H2,1H3/b28-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.355 kcal/mol

Physical Properties
Molecular Weight: 421.568 g/mol	logS: -7.20571	SlogP: 7.2262	Reactive groups: 0

Topological Properties
Globularity: 0.0426844	Sterimol/B1: 3.52755	Sterimol/B2: 3.54435	Sterimol/B3: 4.2097
Sterimol/B4: 8.80452	Sterimol/L: 19.1377

Surface and Volume Properties
Accessible surface: 709.779	Positive charged surface: 417.227	Negative charged surface: 292.551	Volume: 419.5
Hydrophobic surface: 653.978	Hydrophilic surface: 55.801

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.