MMsINC Database Search


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MMsINC code: MMs00852868

Type: Neutral
Formula: C₁₇H₁₈N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1C)c1cc2CCN(c2cc1)C(=O)C

InChI:

InChI=1/C17H18N2O3S/c1-12-5-3-4-6-16(12)18-23(21,22)15-7-8-17-14(11-15)9-10-19(17)13(2)20/h3-8,11,18H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6777 kcal/mol

Physical Properties
Molecular Weight: 330.408 g/mol	logS: -3.49452	SlogP: 2.70479	Reactive groups: 0

Topological Properties
Globularity: 0.185246	Sterimol/B1: 2.48856	Sterimol/B2: 3.83814	Sterimol/B3: 6.03515
Sterimol/B4: 6.82734	Sterimol/L: 14.0437

Surface and Volume Properties
Accessible surface: 538.466	Positive charged surface: 313.004	Negative charged surface: 225.462	Volume: 302.5
Hydrophobic surface: 428.575	Hydrophilic surface: 109.891

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.