MMsINC Database Search


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MMsINC code: MMs00407805

Type: Neutral
Formula: C₁₇H₁₈N₄O₂S

SMILES:

S(Cc1onc(n1)-c1ccc(cc1)C)C=1NC(=O)C=C(N=1)C(C)C

InChI:

InChI=1/C17H18N4O2S/c1-10(2)13-8-14(22)19-17(18-13)24-9-15-20-16(21-23-15)12-6-4-11(3)5-7-12/h4-8,10H,9H2,1-3H3,(H,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.01 kcal/mol

Physical Properties
Molecular Weight: 342.423 g/mol	logS: -6.46481	SlogP: 3.57032	Reactive groups: 0

Topological Properties
Globularity: 0.0581648	Sterimol/B1: 2.94608	Sterimol/B2: 4.2997	Sterimol/B3: 5.07189
Sterimol/B4: 5.49995	Sterimol/L: 18.4659

Surface and Volume Properties
Accessible surface: 613.131	Positive charged surface: 337.822	Negative charged surface: 275.31	Volume: 317.875
Hydrophobic surface: 392.132	Hydrophilic surface: 220.999

Pharmacophoric Properties
Hydrogen bond donors: 1	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.