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MMsINC code: MMs01518409

Type: Tautomer
Formula: C₁₉H₂₅N₃O₃S₂

SMILES:

S(C)c1ccc(cc1)CN(CC(=O)NCCc1ccc(S(=O)(=O)N)cc1)C

InChI:

InChI=1/C19H25N3O3S2/c1-22(13-16-3-7-17(26-2)8-4-16)14-19(23)21-12-11-15-5-9-18(10-6-15)27(20,24)25/h3-10H,11-14H2,1-2H3,(H,21,23)(H2,20,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8091 kcal/mol

Physical Properties
Molecular Weight: 407.559 g/mol	logS: -4.50628	SlogP: 2.11297	Reactive groups: 0

Topological Properties
Globularity: 0.0414037	Sterimol/B1: 2.38859	Sterimol/B2: 3.94356	Sterimol/B3: 4.58827
Sterimol/B4: 5.7809	Sterimol/L: 23.4473

Surface and Volume Properties
Accessible surface: 702.993	Positive charged surface: 424.558	Negative charged surface: 278.435	Volume: 378.875
Hydrophobic surface: 480.871	Hydrophilic surface: 222.122

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:

MMs01518408
ENAMINE-ZINC03588045