MMsINC Database Search


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MMsINC code: MMs00898726

Type: Neutral
Formula: C₁₈H₂₁N₃O₂S

SMILES:

S(=O)(=O)(NCCc1nc2n(c1)C=CC(=C2)C)c1ccc(cc1)CC

InChI:

InChI=1/C18H21N3O2S/c1-3-15-4-6-17(7-5-15)24(22,23)19-10-8-16-13-21-11-9-14(2)12-18(21)20-16/h4-7,9,11-13,19H,3,8,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0541 kcal/mol

Physical Properties
Molecular Weight: 343.451 g/mol	logS: -3.75553	SlogP: 2.85404	Reactive groups: 0

Topological Properties
Globularity: 0.0401124	Sterimol/B1: 2.78851	Sterimol/B2: 3.50136	Sterimol/B3: 3.63761
Sterimol/B4: 8.25492	Sterimol/L: 17.1368

Surface and Volume Properties
Accessible surface: 622.864	Positive charged surface: 367.323	Negative charged surface: 255.541	Volume: 326.5
Hydrophobic surface: 486.561	Hydrophilic surface: 136.303

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.