MMsINC Database Search


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MMsINC code: MMs00164616

Type: Neutral
Formula: C₂₁H₁₉N₅OS

SMILES:

S(CC(=O)Nc1ccc(cc1)C)c1ncnc2n(ncc12)-c1ccc(cc1)C

InChI:

InChI=1/C21H19N5OS/c1-14-3-7-16(8-4-14)25-19(27)12-28-21-18-11-24-26(20(18)22-13-23-21)17-9-5-15(2)6-10-17/h3-11,13H,12H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.564 kcal/mol

Physical Properties
Molecular Weight: 389.483 g/mol	logS: -7.32976	SlogP: 4.16314	Reactive groups: 0

Topological Properties
Globularity: 0.00711746	Sterimol/B1: 2.73462	Sterimol/B2: 2.73875	Sterimol/B3: 3.32157
Sterimol/B4: 5.29908	Sterimol/L: 23.4489

Surface and Volume Properties
Accessible surface: 687.493	Positive charged surface: 427.682	Negative charged surface: 254.449	Volume: 366.5
Hydrophobic surface: 552.515	Hydrophilic surface: 134.978

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.