MMsINC Database Search


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MMsINC code: MMs00504527

Type: Neutral
Formula: C₁₇H₁₈N₂O₃S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1cc2CCN(c2cc1)C(=O)C

InChI:

InChI=1/C17H18N2O3S/c1-13(20)19-10-9-15-11-16(7-8-17(15)19)23(21,22)18-12-14-5-3-2-4-6-14/h2-8,11,18H,9-10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9661 kcal/mol

Physical Properties
Molecular Weight: 330.408 g/mol	logS: -3.27809	SlogP: 2.34047	Reactive groups: 0

Topological Properties
Globularity: 0.101249	Sterimol/B1: 3.19319	Sterimol/B2: 3.63425	Sterimol/B3: 4.61098
Sterimol/B4: 6.34879	Sterimol/L: 17.2013

Surface and Volume Properties
Accessible surface: 573.939	Positive charged surface: 328.012	Negative charged surface: 245.927	Volume: 303.75
Hydrophobic surface: 453.629	Hydrophilic surface: 120.31

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.