MMsINC Database Search


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MMsINC code: MMs01972806

Type: Neutral
Formula: C₁₇H₁₆N₄O₂S

SMILES:

S=C1NC(C(C(=O)Nc2ncccc2)=C(N1)C)c1cc(O)ccc1

InChI:

InChI=1/C17H16N4O2S/c1-10-14(16(23)20-13-7-2-3-8-18-13)15(21-17(24)19-10)11-5-4-6-12(22)9-11/h2-9,15,22H,1H3,(H,18,20,23)(H2,19,21,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9662 kcal/mol

Physical Properties
Molecular Weight: 340.407 g/mol	logS: -4.01363	SlogP: 2.3142	Reactive groups: 0

Topological Properties
Globularity: 0.172255	Sterimol/B1: 2.23192	Sterimol/B2: 3.37578	Sterimol/B3: 4.25258
Sterimol/B4: 9.52181	Sterimol/L: 15.5885

Surface and Volume Properties
Accessible surface: 560.377	Positive charged surface: 313.252	Negative charged surface: 247.124	Volume: 307.875
Hydrophobic surface: 352.564	Hydrophilic surface: 207.813

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.