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MMsINC code: MMs01225557

Type: Tautomer
Formula: C₁₄H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N)c1ccc(NC(=O)CN2CCCCCC2)cc1

InChI:

InChI=1/C14H21N3O3S/c15-21(19,20)13-7-5-12(6-8-13)16-14(18)11-17-9-3-1-2-4-10-17/h5-8H,1-4,9-11H2,(H,16,18)(H2,15,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8739 kcal/mol

Physical Properties
Molecular Weight: 311.406 g/mol	logS: -2.66739	SlogP: 1.1485	Reactive groups: 0

Topological Properties
Globularity: 0.0579121	Sterimol/B1: 2.46985	Sterimol/B2: 3.01791	Sterimol/B3: 4.14137
Sterimol/B4: 5.89767	Sterimol/L: 16.5694

Surface and Volume Properties
Accessible surface: 546.512	Positive charged surface: 367.486	Negative charged surface: 179.026	Volume: 282.375
Hydrophobic surface: 380.574	Hydrophilic surface: 165.938

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs01225556
ENAMINE-ZINC00146348