MMsINC Database Search


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MMsINC code: MMs00235618

Type: Neutral
Formula: C₁₉H₂₁N₃O₂S

SMILES:

S(=O)(=O)(N1CCC(CC1)c1[nH]c2c(n1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C19H21N3O2S/c1-14-6-8-16(9-7-14)25(23,24)22-12-10-15(11-13-22)19-20-17-4-2-3-5-18(17)21-19/h2-9,15H,10-13H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2005 kcal/mol

Physical Properties
Molecular Weight: 355.462 g/mol	logS: -4.28019	SlogP: 3.43962	Reactive groups: 0

Topological Properties
Globularity: 0.112811	Sterimol/B1: 1.969	Sterimol/B2: 3.53577	Sterimol/B3: 3.93354
Sterimol/B4: 8.94012	Sterimol/L: 15.3465

Surface and Volume Properties
Accessible surface: 599.308	Positive charged surface: 357.029	Negative charged surface: 242.278	Volume: 333.875
Hydrophobic surface: 504.282	Hydrophilic surface: 95.026

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.