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MMsINC code: MMs03755981

Type: Neutral
Formula: C₁₆H₁₉N₃O₃S

SMILES:

S1CC(=O)N(c2c1cccc2)CC(=O)NC1CCCCNC1=O

InChI:

InChI=1/C16H19N3O3S/c20-14(18-11-5-3-4-8-17-16(11)22)9-19-12-6-1-2-7-13(12)23-10-15(19)21/h1-2,6-7,11H,3-5,8-10H2,(H,17,22)(H,18,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7386 kcal/mol

Physical Properties
Molecular Weight: 333.412 g/mol	logS: -3.75051	SlogP: 0.9102	Reactive groups: 0

Topological Properties
Globularity: 0.0831149	Sterimol/B1: 2.44179	Sterimol/B2: 3.10194	Sterimol/B3: 4.11647
Sterimol/B4: 7.49265	Sterimol/L: 15.4443

Surface and Volume Properties
Accessible surface: 548.324	Positive charged surface: 354.167	Negative charged surface: 194.156	Volume: 302
Hydrophobic surface: 381.483	Hydrophilic surface: 166.841

Pharmacophoric Properties
Hydrogen bond donors: 2	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.