MMsINC Database Search


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MMsINC code: MMs01003111

Type: Neutral
Formula: C₁₇H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NC1CCCCC1)c1cccnc1

InChI:

InChI=1/C17H25N3O3S/c21-17(19-15-5-2-1-3-6-15)14-8-11-20(12-9-14)24(22,23)16-7-4-10-18-13-16/h4,7,10,13-15H,1-3,5-6,8-9,11-12H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.5373 kcal/mol

Physical Properties
Molecular Weight: 351.471 g/mol	logS: -1.99287	SlogP: 1.9312	Reactive groups: 0

Topological Properties
Globularity: 0.0538992	Sterimol/B1: 2.51319	Sterimol/B2: 3.61373	Sterimol/B3: 4.34994
Sterimol/B4: 5.75914	Sterimol/L: 19.0523

Surface and Volume Properties
Accessible surface: 596.697	Positive charged surface: 428.937	Negative charged surface: 167.76	Volume: 331.375
Hydrophobic surface: 492.342	Hydrophilic surface: 104.355

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.