MMsINC Database Search


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MMsINC code: MMs00926864

Type: Neutral
Formula: C₁₈H₁₈N₂O₃S

SMILES:

S(CC(=O)NCc1occc1)C1=CC(=O)N(c2c1cccc2)CC

InChI:

InChI=1/C18H18N2O3S/c1-2-20-15-8-4-3-7-14(15)16(10-18(20)22)24-12-17(21)19-11-13-6-5-9-23-13/h3-10H,2,11-12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7404 kcal/mol

Physical Properties
Molecular Weight: 342.419 g/mol	logS: -5.18588	SlogP: 3.303	Reactive groups: 0

Topological Properties
Globularity: 0.0237612	Sterimol/B1: 2.17612	Sterimol/B2: 2.64692	Sterimol/B3: 3.95775
Sterimol/B4: 8.03346	Sterimol/L: 17.7968

Surface and Volume Properties
Accessible surface: 607.062	Positive charged surface: 338.734	Negative charged surface: 268.328	Volume: 319.125
Hydrophobic surface: 451.996	Hydrophilic surface: 155.066

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.