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MMsINC code: MMs01255227

Type: Tautomer
Formula: C₂₁H₂₅N₃O₃S

SMILES:

S(=O)(=O)(NC)c1cc(ccc1)C(=O)N1CCN(CC1)C\C=C\c1ccccc1

InChI:

InChI=1/C21H25N3O3S/c1-22-28(26,27)20-11-5-10-19(17-20)21(25)24-15-13-23(14-16-24)12-6-9-18-7-3-2-4-8-18/h2-11,17,22H,12-16H2,1H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2746 kcal/mol

Physical Properties
Molecular Weight: 399.515 g/mol	logS: -3.58345	SlogP: 2.0659	Reactive groups: 0

Topological Properties
Globularity: 0.0979548	Sterimol/B1: 2.32389	Sterimol/B2: 4.02774	Sterimol/B3: 6.5206
Sterimol/B4: 7.24853	Sterimol/L: 19.4666

Surface and Volume Properties
Accessible surface: 682.444	Positive charged surface: 430.132	Negative charged surface: 252.312	Volume: 378
Hydrophobic surface: 543.435	Hydrophilic surface: 139.009

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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Parent related molecule:

MMs01255226
ENAMINE-ZINC02620818