MMsINC Database Search


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MMsINC code: MMs00128736

Type: Neutral
Formula: C₁₇H₁₇N₃O₂S

SMILES:

s1c2nc3cc(OC)ccc3cc2c(N)c1C(=O)N1CCCC1

InChI:

InChI=1/C17H17N3O2S/c1-22-11-5-4-10-8-12-14(18)15(17(21)20-6-2-3-7-20)23-16(12)19-13(10)9-11/h4-5,8-9H,2-3,6-7,18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1784 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -4.75505	SlogP: 3.2763	Reactive groups: 0

Topological Properties
Globularity: 0.0111218	Sterimol/B1: 2.65588	Sterimol/B2: 3.06403	Sterimol/B3: 3.19076
Sterimol/B4: 6.03207	Sterimol/L: 18.5017

Surface and Volume Properties
Accessible surface: 547.342	Positive charged surface: 368.97	Negative charged surface: 167.3	Volume: 296.5
Hydrophobic surface: 430.949	Hydrophilic surface: 116.393

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.