MMsINC Database Search


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MMsINC code: MMs02029120

Type: Neutral
Formula: C₁₇H₁₈N₄O₃S

SMILES:

S(=O)(=O)(NCCc1nc2n(c1)C=CC=C2)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C17H18N4O3S/c1-13(22)19-14-5-7-16(8-6-14)25(23,24)18-10-9-15-12-21-11-3-2-4-17(21)20-15/h2-8,11-12,18H,9-10H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2388 kcal/mol

Physical Properties
Molecular Weight: 358.422 g/mol	logS: -2.64544	SlogP: 1.85997	Reactive groups: 0

Topological Properties
Globularity: 0.0372687	Sterimol/B1: 3.09244	Sterimol/B2: 3.10987	Sterimol/B3: 4.16544
Sterimol/B4: 8.56754	Sterimol/L: 18.2291

Surface and Volume Properties
Accessible surface: 624.501	Positive charged surface: 353.174	Negative charged surface: 271.327	Volume: 321
Hydrophobic surface: 458.047	Hydrophilic surface: 166.454

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.