MMsINC Database Search


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MMsINC code: MMs00847779

Type: Neutral
Formula: C₁₄H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCc1ncccc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.6163 kcal/mol

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

Topological Properties
Globularity: 0.0791515	Sterimol/B1: 2.52304	Sterimol/B2: 3.06498	Sterimol/B3: 4.68309
Sterimol/B4: 6.05929	Sterimol/L: 16.9525

Surface and Volume Properties
Accessible surface: 552.561	Positive charged surface: 376.814	Negative charged surface: 175.747	Volume: 288.25
Hydrophobic surface: 416.8	Hydrophilic surface: 135.761

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