MMsINC Database Search


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MMsINC code: MMs01048876

Type: Neutral
Formula: C₁₇H₂₁N₃O₂S

SMILES:

S(CC(=O)N)c1c2c(n(c1)CC(=O)N1CCCCC1)cccc2

InChI:

InChI=1/C17H21N3O2S/c18-16(21)12-23-15-10-20(14-7-3-2-6-13(14)15)11-17(22)19-8-4-1-5-9-19/h2-3,6-7,10H,1,4-5,8-9,11-12H2,(H2,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2061 kcal/mol

Physical Properties
Molecular Weight: 331.44 g/mol	logS: -3.68948	SlogP: 2.4976	Reactive groups: 0

Topological Properties
Globularity: 0.0733979	Sterimol/B1: 2.6364	Sterimol/B2: 3.48016	Sterimol/B3: 3.84537
Sterimol/B4: 10.4569	Sterimol/L: 15.4208

Surface and Volume Properties
Accessible surface: 591.665	Positive charged surface: 387.591	Negative charged surface: 198.231	Volume: 316
Hydrophobic surface: 421.124	Hydrophilic surface: 170.541

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.