MMsINC Database Search


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MMsINC code: MMs00564517

Type: Neutral
Formula: C₁₇H₁₆N₄O₃S

SMILES:

S(CC(=O)NC(C(OC)=O)c1ccccc1)c1[nH]c2cccnc2n1

InChI:

InChI=1/C17H16N4O3S/c1-24-16(23)14(11-6-3-2-4-7-11)20-13(22)10-25-17-19-12-8-5-9-18-15(12)21-17/h2-9,14H,10H2,1H3,(H,20,22)(H,18,19,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.28 kcal/mol

Physical Properties
Molecular Weight: 356.406 g/mol	logS: -5.75528	SlogP: 2.176	Reactive groups: 0

Topological Properties
Globularity: 0.0490012	Sterimol/B1: 2.31973	Sterimol/B2: 2.50238	Sterimol/B3: 4.84556
Sterimol/B4: 8.36101	Sterimol/L: 18.2909

Surface and Volume Properties
Accessible surface: 626.745	Positive charged surface: 389.559	Negative charged surface: 237.187	Volume: 321.5
Hydrophobic surface: 452.741	Hydrophilic surface: 174.004

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.