MMsINC Database Search


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MMsINC code: MMs02714947

Type: Neutral
Formula: C₂₀H₁₇N₅OS

SMILES:

S(Cc1ccc(cc1)C(=O)Nc1ccc(cc1)C)c1ncnc2[nH]cnc12

InChI:

InChI=1/C20H17N5OS/c1-13-2-8-16(9-3-13)25-19(26)15-6-4-14(5-7-15)10-27-20-17-18(22-11-21-17)23-12-24-20/h2-9,11-12H,10H2,1H3,(H,25,26)(H,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4261 kcal/mol

Physical Properties
Molecular Weight: 375.456 g/mol	logS: -7.01641	SlogP: 4.47232	Reactive groups: 0

Topological Properties
Globularity: 0.0263774	Sterimol/B1: 3.21607	Sterimol/B2: 3.68079	Sterimol/B3: 4.15346
Sterimol/B4: 4.18921	Sterimol/L: 22.0324

Surface and Volume Properties
Accessible surface: 656.143	Positive charged surface: 419.831	Negative charged surface: 236.313	Volume: 350.375
Hydrophobic surface: 473.115	Hydrophilic surface: 183.028

Pharmacophoric Properties
Hydrogen bond donors: 4	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.