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MMsINC code: MMs00906269

Type: Neutral
Formula: C₁₆H₂₃N₃O₂S

SMILES:

S1c2c(NC(=O)C1CC(=O)NCCN(CC)CC)cccc2

InChI:

InChI=1/C16H23N3O2S/c1-3-19(4-2)10-9-17-15(20)11-14-16(21)18-12-7-5-6-8-13(12)22-14/h5-8,14H,3-4,9-11H2,1-2H3,(H,17,20)(H,18,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1158 kcal/mol

Physical Properties
Molecular Weight: 321.445 g/mol	logS: -3.36401	SlogP: 1.9475	Reactive groups: 0

Topological Properties
Globularity: 0.0659375	Sterimol/B1: 3.0159	Sterimol/B2: 3.33274	Sterimol/B3: 4.6683
Sterimol/B4: 6.99767	Sterimol/L: 15.7866

Surface and Volume Properties
Accessible surface: 597.219	Positive charged surface: 392.891	Negative charged surface: 204.328	Volume: 315
Hydrophobic surface: 415.035	Hydrophilic surface: 182.184

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

MMs00906270
CHEMDIV-ZINC03036992