MMsINC Database Search


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MMsINC code: MMs01021405

Type: Neutral
Formula: C₁₇H₁₇N₃O₂S

SMILES:

S1N(C(CC)C(=O)NCc2cccnc2)C(=O)c2c1cccc2

InChI:

InChI=1/C17H17N3O2S/c1-2-14(16(21)19-11-12-6-5-9-18-10-12)20-17(22)13-7-3-4-8-15(13)23-20/h3-10,14H,2,11H2,1H3,(H,19,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.326 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -3.91849	SlogP: 2.9059	Reactive groups: 0

Topological Properties
Globularity: 0.0737123	Sterimol/B1: 2.25148	Sterimol/B2: 3.50662	Sterimol/B3: 4.19031
Sterimol/B4: 6.75413	Sterimol/L: 18.1972

Surface and Volume Properties
Accessible surface: 575.591	Positive charged surface: 352.451	Negative charged surface: 223.14	Volume: 305.5
Hydrophobic surface: 479.809	Hydrophilic surface: 95.782

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.