MMsINC Database Search


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MMsINC code: MMs02032577

Type: Neutral
Formula: C₁₉H₂₀N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1C)c1cc2c3N(CCCc3c1)C(=O)C2C

InChI:

InChI=1/C19H20N2O3S/c1-12-6-3-4-8-17(12)20-25(23,24)15-10-14-7-5-9-21-18(14)16(11-15)13(2)19(21)22/h3-4,6,8,10-11,13,20H,5,7,9H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1417 kcal/mol

Physical Properties
Molecular Weight: 356.446 g/mol	logS: -4.07457	SlogP: 3.19209	Reactive groups: 0

Topological Properties
Globularity: 0.194651	Sterimol/B1: 2.52778	Sterimol/B2: 2.98357	Sterimol/B3: 6.69253
Sterimol/B4: 7.4757	Sterimol/L: 12.8317

Surface and Volume Properties
Accessible surface: 554.133	Positive charged surface: 339.855	Negative charged surface: 214.278	Volume: 326.25
Hydrophobic surface: 422.578	Hydrophilic surface: 131.555

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.