MMsINC Database Search


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MMsINC code: MMs01031607

Type: Neutral
Formula: C₂₁H₂₁N₅OS

SMILES:

S(Cc1onc(n1)-c1ccc(cc1)C)c1nnc(n1-c1ccc(cc1)CC)C

InChI:

InChI=1/C21H21N5OS/c1-4-16-7-11-18(12-8-16)26-15(3)23-24-21(26)28-13-19-22-20(25-27-19)17-9-5-14(2)6-10-17/h5-12H,4,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.027 kcal/mol

Physical Properties
Molecular Weight: 391.499 g/mol	logS: -8.34649	SlogP: 5.05521	Reactive groups: 0

Topological Properties
Globularity: 0.0524003	Sterimol/B1: 2.5109	Sterimol/B2: 3.42924	Sterimol/B3: 4.59244
Sterimol/B4: 10.1562	Sterimol/L: 18.7374

Surface and Volume Properties
Accessible surface: 700.027	Positive charged surface: 395.95	Negative charged surface: 304.077	Volume: 374.5
Hydrophobic surface: 548.432	Hydrophilic surface: 151.595

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: 1

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Ions/Tautomers related molecules: no related molecules available.