MMsINC Database Search


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MMsINC code: MMs00783843

Type: Neutral
Formula: C₁₇H₁₆N₄O₂S

SMILES:

s1c(nnc1NC(=O)CCc1ccc(OC)cc1)-c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4055 kcal/mol

Physical Properties
Molecular Weight: 340.407 g/mol	logS: -4.71437	SlogP: 3.17997	Reactive groups: 0

Topological Properties
Globularity: 0.025083	Sterimol/B1: 2.82936	Sterimol/B2: 2.83928	Sterimol/B3: 4.28649
Sterimol/B4: 4.49597	Sterimol/L: 21.7411

Surface and Volume Properties
Accessible surface: 610.675	Positive charged surface: 395.503	Negative charged surface: 215.172	Volume: 311.75
Hydrophobic surface: 482.005	Hydrophilic surface: 128.67

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.