MMsINC Database Search


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MMsINC code: MMs01707604

Type: Neutral
Formula: C₁₇H₁₆N₄O₃S

SMILES:

S(=O)(=O)(N(C)C)c1cc(NC(=O)c2cc3nccnc3cc2)ccc1

InChI:

InChI=1/C17H16N4O3S/c1-21(2)25(23,24)14-5-3-4-13(11-14)20-17(22)12-6-7-15-16(10-12)19-9-8-18-15/h3-11H,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9614 kcal/mol

Physical Properties
Molecular Weight: 356.406 g/mol	logS: -2.56763	SlogP: 2.1324	Reactive groups: 0

Topological Properties
Globularity: 0.0224979	Sterimol/B1: 2.07951	Sterimol/B2: 3.07039	Sterimol/B3: 4.19883
Sterimol/B4: 7.44376	Sterimol/L: 18.8541

Surface and Volume Properties
Accessible surface: 589.302	Positive charged surface: 387.877	Negative charged surface: 201.425	Volume: 314.625
Hydrophobic surface: 449.532	Hydrophilic surface: 139.77

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.