MMsINC Database Search


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MMsINC code: MMs01010437

Type: Neutral
Formula: C₁₈H₂₁N₃O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1C)-c1nc2n(c1)C=CC(=C2)C)CCC

InChI:

InChI=1/C18H21N3O2S/c1-4-9-24(22,23)20-16-11-15(6-5-14(16)3)17-12-21-8-7-13(2)10-18(21)19-17/h5-8,10-12,20H,4,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2986 kcal/mol

Physical Properties
Molecular Weight: 343.451 g/mol	logS: -3.86873	SlogP: 3.89782	Reactive groups: 0

Topological Properties
Globularity: 0.0826477	Sterimol/B1: 2.04943	Sterimol/B2: 2.57046	Sterimol/B3: 5.84086
Sterimol/B4: 9.13623	Sterimol/L: 15.1414

Surface and Volume Properties
Accessible surface: 607.612	Positive charged surface: 346.714	Negative charged surface: 260.898	Volume: 327.5
Hydrophobic surface: 483.207	Hydrophilic surface: 124.405

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.