MMsINC Database Search


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MMsINC code: MMs00159172

Type: Neutral
Formula: C₁₆H₁₇N₅O₂S

SMILES:

S(CC(=O)NCc1occc1)c1nnc(n1CC)-c1ccncc1

InChI:

InChI=1/C16H17N5O2S/c1-2-21-15(12-5-7-17-8-6-12)19-20-16(21)24-11-14(22)18-10-13-4-3-9-23-13/h3-9H,2,10-11H2,1H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4559 kcal/mol

Physical Properties
Molecular Weight: 343.411 g/mol	logS: -4.9473	SlogP: 2.8943	Reactive groups: 0

Topological Properties
Globularity: 0.0205481	Sterimol/B1: 2.43902	Sterimol/B2: 2.78986	Sterimol/B3: 4.01106
Sterimol/B4: 7.44453	Sterimol/L: 19.5059

Surface and Volume Properties
Accessible surface: 604.677	Positive charged surface: 373.65	Negative charged surface: 231.027	Volume: 314
Hydrophobic surface: 433.863	Hydrophilic surface: 170.814

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.