MMsINC Database Search


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MMsINC code: MMs00176451

Type: Neutral
Formula: C₁₇H₁₇N₃O₂S

SMILES:

s1cc(nc1Nc1ncc(cc1)C)-c1cc(OC)c(OC)cc1

InChI:

InChI=1/C17H17N3O2S/c1-11-4-7-16(18-9-11)20-17-19-13(10-23-17)12-5-6-14(21-2)15(8-12)22-3/h4-10H,1-3H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2223 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -4.1861	SlogP: 4.27432	Reactive groups: 0

Topological Properties
Globularity: 0.00544134	Sterimol/B1: 2.32026	Sterimol/B2: 2.52814	Sterimol/B3: 3.56573
Sterimol/B4: 6.47332	Sterimol/L: 19.4591

Surface and Volume Properties
Accessible surface: 592.122	Positive charged surface: 407.976	Negative charged surface: 184.145	Volume: 308.125
Hydrophobic surface: 521.803	Hydrophilic surface: 70.319

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.