MMsINC Database Search


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MMsINC code: MMs00843408

Type: Neutral
Formula: C₁₄H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)NCc1ncccc1)CC

InChI:

InChI=1/C14H21N3O3S/c1-2-21(19,20)17-9-5-6-12(11-17)14(18)16-10-13-7-3-4-8-15-13/h3-4,7-8,12H,2,5-6,9-11H2,1H3,(H,16,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.986 kcal/mol

Physical Properties
Molecular Weight: 311.406 g/mol	logS: -0.9459	SlogP: 1.0259	Reactive groups: 0

Topological Properties
Globularity: 0.0489874	Sterimol/B1: 2.44303	Sterimol/B2: 3.3594	Sterimol/B3: 3.70401
Sterimol/B4: 6.13694	Sterimol/L: 18.0211

Surface and Volume Properties
Accessible surface: 560.715	Positive charged surface: 384.198	Negative charged surface: 176.517	Volume: 288.25
Hydrophobic surface: 430.543	Hydrophilic surface: 130.172

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.