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MMsINC code: MMs01032913

Type: Neutral
Formula: C₁₉H₂₇N₃O₂S

SMILES:

S1CCC(=O)N(c2c1cccc2)CC(=O)NCCN1CCCCC1C

InChI:

InChI=1/C19H27N3O2S/c1-15-6-4-5-11-21(15)12-10-20-18(23)14-22-16-7-2-3-8-17(16)25-13-9-19(22)24/h2-3,7-8,15H,4-6,9-14H2,1H3,(H,20,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1891 kcal/mol

Physical Properties
Molecular Weight: 361.51 g/mol	logS: -3.68496	SlogP: 2.506	Reactive groups: 0

Topological Properties
Globularity: 0.0728941	Sterimol/B1: 2.92298	Sterimol/B2: 3.70887	Sterimol/B3: 4.79064
Sterimol/B4: 7.31972	Sterimol/L: 16.371

Surface and Volume Properties
Accessible surface: 633.73	Positive charged surface: 452.964	Negative charged surface: 180.767	Volume: 352.5
Hydrophobic surface: 513.571	Hydrophilic surface: 120.159

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

MMs01032914
CHEMDIV-ZINC06805655