MMsINC Database Search


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MMsINC code: MMs03232670

Type: Neutral
Formula: C₁₈H₂₁N₃O₂S

SMILES:

S(=O)(=O)(C(n1nnc2c1cccc2)(Cc1ccccc1)C)C(C)C

InChI:

InChI=1/C18H21N3O2S/c1-14(2)24(22,23)18(3,13-15-9-5-4-6-10-15)21-17-12-8-7-11-16(17)19-20-21/h4-12,14H,13H2,1-3H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3338 kcal/mol

Physical Properties
Molecular Weight: 343.451 g/mol	logS: -4.0288	SlogP: 3.48137	Reactive groups: 0

Topological Properties
Globularity: 0.154578	Sterimol/B1: 2.22181	Sterimol/B2: 3.27991	Sterimol/B3: 4.1299
Sterimol/B4: 8.97964	Sterimol/L: 14.4055

Surface and Volume Properties
Accessible surface: 538.028	Positive charged surface: 292.022	Negative charged surface: 246.005	Volume: 324.875
Hydrophobic surface: 426.571	Hydrophilic surface: 111.457

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.