MMsINC Database Search


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MMsINC code: MMs01018417

Type: Neutral
Formula: C₁₈H₁₉N₅OS

SMILES:

s1c(nnc1NC(=O)NCc1ccccc1)N(Cc1ccccc1)C

InChI:

InChI=1/C18H19N5OS/c1-23(13-15-10-6-3-7-11-15)18-22-21-17(25-18)20-16(24)19-12-14-8-4-2-5-9-14/h2-11H,12-13H2,1H3,(H2,19,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8004 kcal/mol

Physical Properties
Molecular Weight: 353.45 g/mol	logS: -5.43135	SlogP: 4.029	Reactive groups: 0

Topological Properties
Globularity: 0.0334731	Sterimol/B1: 2.46292	Sterimol/B2: 2.50894	Sterimol/B3: 4.4296
Sterimol/B4: 7.59966	Sterimol/L: 20.2108

Surface and Volume Properties
Accessible surface: 639.016	Positive charged surface: 385.402	Negative charged surface: 253.614	Volume: 337.375
Hydrophobic surface: 512.353	Hydrophilic surface: 126.663

Pharmacophoric Properties
Hydrogen bond donors: 2	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.