MMsINC Database Search


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MMsINC code: MMs00176131

Type: Neutral
Formula: C₂₀H₂₁N₇O₂S

SMILES:

S(CCn1c2c(nc1N(Cc1ccccc1)C)N(C)C(=O)NC2=O)c1ncccn1

InChI:

InChI=1/C20H21N7O2S/c1-25(13-14-7-4-3-5-8-14)19-23-16-15(17(28)24-20(29)26(16)2)27(19)11-12-30-18-21-9-6-10-22-18/h3-10H,11-13H2,1-2H3,(H,24,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3768 kcal/mol

Physical Properties
Molecular Weight: 423.501 g/mol	logS: -5.41171	SlogP: 2.9342	Reactive groups: 0

Topological Properties
Globularity: 0.127529	Sterimol/B1: 2.62413	Sterimol/B2: 5.56255	Sterimol/B3: 6.23621
Sterimol/B4: 7.81077	Sterimol/L: 15.3853

Surface and Volume Properties
Accessible surface: 679.89	Positive charged surface: 466.14	Negative charged surface: 213.75	Volume: 386.5
Hydrophobic surface: 487.023	Hydrophilic surface: 192.867

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.