MMsINC Database Search


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MMsINC code: MMs02121287

Type: Neutral
Formula: C₁₈H₁₇N₃OS

SMILES:

S(=O)(Cc1nc(nc(NC)c1)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H17N3OS/c1-19-17-12-15(13-23(22)16-10-6-3-7-11-16)20-18(21-17)14-8-4-2-5-9-14/h2-12H,13H2,1H3,(H,19,20,21)/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3756 kcal/mol

Physical Properties
Molecular Weight: 323.42 g/mol	logS: -5.29211	SlogP: 3.7595	Reactive groups: 0

Topological Properties
Globularity: 0.0171879	Sterimol/B1: 2.45663	Sterimol/B2: 2.71766	Sterimol/B3: 3.28806
Sterimol/B4: 10.5054	Sterimol/L: 17.01

Surface and Volume Properties
Accessible surface: 600.717	Positive charged surface: 379.151	Negative charged surface: 215.596	Volume: 310.375
Hydrophobic surface: 504.85	Hydrophilic surface: 95.867

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.