MMsINC Database Search


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MMsINC code: MMs00522341

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1C(=O)NCCc1ccccc1)c1ccccc1

InChI:

InChI=1/C19H22N2O3S/c22-19(20-14-13-16-8-3-1-4-9-16)18-12-7-15-21(18)25(23,24)17-10-5-2-6-11-17/h1-6,8-11,18H,7,12-15H2,(H,20,22)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2092 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -3.85276	SlogP: 2.19857	Reactive groups: 0

Topological Properties
Globularity: 0.0567438	Sterimol/B1: 3.84114	Sterimol/B2: 4.00834	Sterimol/B3: 4.30628
Sterimol/B4: 6.55296	Sterimol/L: 18.6561

Surface and Volume Properties
Accessible surface: 625.161	Positive charged surface: 371.693	Negative charged surface: 253.468	Volume: 337.125
Hydrophobic surface: 549.532	Hydrophilic surface: 75.629

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.