MMsINC Database Search


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MMsINC code: MMs00254578

Type: Neutral
Formula: C₁₇H₁₈N₂O₃S

SMILES:

S(=O)(=O)(NCCc1ccccc1)c1cc2CC(=O)N(c2cc1)C

InChI:

InChI=1/C17H18N2O3S/c1-19-16-8-7-15(11-14(16)12-17(19)20)23(21,22)18-10-9-13-5-3-2-4-6-13/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)=40.1334 kcal/mol

Physical Properties
Molecular Weight: 330.408 g/mol	logS: -3.3322	SlogP: 1.72644	Reactive groups: 0

Topological Properties
Globularity: 0.104623	Sterimol/B1: 2.6241	Sterimol/B2: 3.70184	Sterimol/B3: 5.16289
Sterimol/B4: 7.20076	Sterimol/L: 15.4074

Surface and Volume Properties
Accessible surface: 576.297	Positive charged surface: 345.346	Negative charged surface: 230.951	Volume: 305.5
Hydrophobic surface: 446.133	Hydrophilic surface: 130.164

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.