MMsINC Database Search


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MMsINC code: MMs02641398

Type: Neutral
Formula: C₁₅H₁₈N₂O₃S

SMILES:

S1CC(=O)N(c2c1cccc2)CC(=O)NCC1OCCC1

InChI:

InChI=1/C15H18N2O3S/c18-14(16-8-11-4-3-7-20-11)9-17-12-5-1-2-6-13(12)21-10-15(17)19/h1-2,5-6,11H,3-4,7-10H2,(H,16,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7758 kcal/mol

Physical Properties
Molecular Weight: 306.386 g/mol	logS: -3.51881	SlogP: 1.4205	Reactive groups: 0

Topological Properties
Globularity: 0.0524796	Sterimol/B1: 2.43254	Sterimol/B2: 3.22509	Sterimol/B3: 3.43154
Sterimol/B4: 7.56525	Sterimol/L: 15.8045

Surface and Volume Properties
Accessible surface: 538.617	Positive charged surface: 358.848	Negative charged surface: 179.769	Volume: 280.875
Hydrophobic surface: 416.908	Hydrophilic surface: 121.709

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.