MMsINC Database Search


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MMsINC code: MMs01866165

Type: Neutral
Formula: C₂₃H₂₃N₅OS

SMILES:

S(CC(=O)Nc1ccc(cc1)C(C)C)c1ncnc2n(ncc12)Cc1ccccc1

InChI:

InChI=1/C23H23N5OS/c1-16(2)18-8-10-19(11-9-18)27-21(29)14-30-23-20-12-26-28(22(20)24-15-25-23)13-17-6-4-3-5-7-17/h3-12,15-16H,13-14H2,1-2H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.374 kcal/mol

Physical Properties
Molecular Weight: 417.537 g/mol	logS: -7.83032	SlogP: 4.9952	Reactive groups: 0

Topological Properties
Globularity: 0.0370503	Sterimol/B1: 3.12364	Sterimol/B2: 4.33169	Sterimol/B3: 4.53994
Sterimol/B4: 5.17375	Sterimol/L: 22.7208

Surface and Volume Properties
Accessible surface: 733.104	Positive charged surface: 480.8	Negative charged surface: 246.068	Volume: 404.125
Hydrophobic surface: 546.618	Hydrophilic surface: 186.486

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.