MMsINC Database Search


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MMsINC code: MMs03142956

Type: Neutral
Formula: C₁₈H₁₇N₃OS

SMILES:

S(=O)(C)c1ccc(cc1)-c1nc2n(CCC2)c1-c1ccncc1

InChI:

InChI=1/C18H17N3OS/c1-23(22)15-6-4-13(5-7-15)17-18(14-8-10-19-11-9-14)21-12-2-3-16(21)20-17/h4-11H,2-3,12H2,1H3/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6548 kcal/mol

Physical Properties
Molecular Weight: 323.42 g/mol	logS: -3.92296	SlogP: 3.56207	Reactive groups: 0

Topological Properties
Globularity: 0.073199	Sterimol/B1: 2.37947	Sterimol/B2: 4.14016	Sterimol/B3: 4.41804
Sterimol/B4: 6.95552	Sterimol/L: 15.8108

Surface and Volume Properties
Accessible surface: 555.491	Positive charged surface: 398.551	Negative charged surface: 156.941	Volume: 305.375
Hydrophobic surface: 467.883	Hydrophilic surface: 87.608

Pharmacophoric Properties
Hydrogen bond donors: 0	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.